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

All data (experiment and calculated) in the CCCBDB for C₅H₈O (Cyclopentanone)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		176
	Energy 298.15K		165
	Atomization Enthalpy 298.15K	x	161	x
	Atomization Enthalpy 0K	x	162	x
	Entropy (298.15K)	x	154	x
	Entropy at any temperature		154
	Integrated Heat Capacity	x	154	x
	Heat Capacity (Cp)	x	154	x
	Nuclear Repulsion Energy		170
	HOMO-LUMO Energies		163
	Barriers to Internal Rotation		0
Geometries	Cartesians		146
	Internal Coordinates	x	146	x
	Products of moments of inertia	x	163	x
	Rotational Constants	x	167	x
	Point Group		167
Vibrations	Vibrational Frequencies		167
	Vibrational Intensities		166
	Zero-point energies		167
	Vibrational scaling factors
	Anharmonic frequencies and constants		3
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		147
	Dipole		147
	Quadrupole		145
	Polarizability		130
Other results	Spin		0
	Number of basis functions		23
	Diagnostics		3
	Conformations		1