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

All data (experiment and calculated) in the CCCBDB for C₄H₆O (Cyclobutanone)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		200
	Energy 298.15K		188
	Atomization Enthalpy 298.15K	x	185	x
	Atomization Enthalpy 0K		187
	Entropy (298.15K)		178
	Entropy at any temperature		178
	Integrated Heat Capacity		177
	Heat Capacity (Cp)	x	177	x
	Nuclear Repulsion Energy		187
	HOMO-LUMO Energies		192
	Barriers to Internal Rotation		0
Geometries	Cartesians		162
	Internal Coordinates	x	162	x
	Products of moments of inertia	x	180	x
	Rotational Constants	x	184	x
	Point Group		194
Vibrations	Vibrational Frequencies	x	174	x
	Vibrational Intensities		173
	Zero-point energies	x	174	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		3
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		150
	Dipole	x	151	x
	Quadrupole	x	169	x
	Polarizability		123
Other results	Spin		0
	Number of basis functions		24
	Diagnostics		4
	Conformations		1