I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for C₃H₄O₂ (β–Propiolactone)

Other names
1,3-Propiolactone; β-lactone hydracrylic acid; β-Propanoic acid lactone; β-Propiolactone; β-Propiolakton; β-Propionolactone; β-Propriolactone; β-Proprolactone; 2-Oxacyclobutanone; 2-Oxetanone; 2-Oxooxetane; 3-Hydroxypropionic acid, lactone; 3-Propanolide; 3-Propiolactone; Betaprone; Bpl; Hydracrylic acid β-lactone; Propanoic acid, 3-hydroxy-, β-lactone; Propanolide; Propiolactone; Propiolactone β-; Propionic acid, 3-hydroxy-, β-lactone; beta-lactone hydracrylic acid; beta-Propanoic acid lactone; beta-Propiolactone; beta-Propiolakton; beta-Propionolactone; beta-Propriolactone; beta-Proprolactone; oxetan-2-one;

Other names

1,3-Propiolactone; β-lactone hydracrylic acid; β-Propanoic acid lactone; β-Propiolactone; β-Propiolakton; β-Propionolactone; β-Propriolactone; β-Proprolactone; 2-Oxacyclobutanone; 2-Oxetanone; 2-Oxooxetane; 3-Hydroxypropionic acid, lactone; 3-Propanolide; 3-Propiolactone; Betaprone; Bpl; Hydracrylic acid β-lactone; Propanoic acid, 3-hydroxy-, β-lactone; Propanolide; Propiolactone; Propiolactone β-; Propionic acid, 3-hydroxy-, β-lactone; beta-lactone hydracrylic acid; beta-Propanoic acid lactone; beta-Propiolactone; beta-Propiolakton; beta-Propionolactone; beta-Propriolactone; beta-Proprolactone; oxetan-2-one;

INChI
InChI=1/C3H4O2/c4-3-1-2-5-3/h1-2H2

An "x" indicates that data is available. A number indicates how many calculations have been completed.

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		208
	Energy 298.15K		193
	Atomization Enthalpy 298.15K	x	187	x
	Atomization Enthalpy 0K	x	194	x
	Entropy (298.15K)	x	177	x
	Entropy at any temperature		177
	Integrated Heat Capacity	x	177	x
	Heat Capacity (Cp)	x	177	x
	Nuclear Repulsion Energy		186
	HOMO-LUMO Energies		177
	Barriers to Internal Rotation		0
Geometries	Cartesians		156
	Internal Coordinates		156
	Products of moments of inertia		173
	Rotational Constants		177
	Point Group		178
Vibrations	Vibrational Frequencies	x	178	x
	Vibrational Intensities		177
	Zero-point energies	x	178	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		3
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		151
	Dipole	x	152	x
	Quadrupole		149
	Polarizability		131
Other results	Spin		0
	Number of basis functions		24
	Diagnostics		4
	Conformations		1

I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for C3H4O2 (β–Propiolactone)

All data (experiment and calculated) in the CCCBDB for C₃H₄O₂ (β–Propiolactone)