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

All data (experiment and calculated) in the CCCBDB for CH₃COCH₃ (Acetone)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		256
	Energy 298.15K		228
	Atomization Enthalpy 298.15K	x	221	x
	Atomization Enthalpy 0K	x	222	x
	Entropy (298.15K)	x	192	x
	Entropy at any temperature		192
	Integrated Heat Capacity	x	191	x
	Heat Capacity (Cp)	x	191	x
	Nuclear Repulsion Energy		216
	HOMO-LUMO Energies		205
	Barriers to Internal Rotation		21
Geometries	Cartesians		185
	Internal Coordinates	x	185	x
	Products of moments of inertia	x	201	x
	Rotational Constants	x	206	x
	Point Group		204
Vibrations	Vibrational Frequencies	x	205	x
	Vibrational Intensities		202
	Zero-point energies	x	205	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		3
Electronic States	Electronic states	x	11
Electrostatics	Atom charges		169
	Dipole	x	166	x
	Quadrupole		164
	Polarizability	x	156	x
Other results	Spin		11
	Number of basis functions		28
	Diagnostics		5
	Conformations		2	x