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

All data (experiment and calculated) in the CCCBDB for C₃H₇N (Cyclopropylamine)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		226
	Energy 298.15K		214
	Atomization Enthalpy 298.15K	x	209	x
	Atomization Enthalpy 0K	x	210	x
	Entropy (298.15K)	x	184	x
	Entropy at any temperature		184
	Integrated Heat Capacity	x	183	x
	Heat Capacity (Cp)		183
	Nuclear Repulsion Energy		194
	HOMO-LUMO Energies		186
	Barriers to Internal Rotation		0
Geometries	Cartesians		165
	Internal Coordinates	x	165	x
	Products of moments of inertia	x	181	x
	Rotational Constants	x	185	x
	Point Group		185
Vibrations	Vibrational Frequencies	x	184	x
	Vibrational Intensities		183
	Zero-point energies	x	184	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		3
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		156
	Dipole	x	154	x
	Quadrupole		149
	Polarizability		133
Other results	Spin		0
	Number of basis functions		27
	Diagnostics		5
	Conformations		1