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

All data (experiment and calculated) in the CCCBDB for C₅H₁₂ (Propane, 2,2-dimethyl-)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		191
	Energy 298.15K		175
	Atomization Enthalpy 298.15K	x	170	x
	Atomization Enthalpy 0K	x	178	x
	Entropy (298.15K)	x	162	x
	Entropy at any temperature		162
	Integrated Heat Capacity	x	161	x
	Heat Capacity (Cp)	x	161	x
	Nuclear Repulsion Energy		173
	HOMO-LUMO Energies		164
	Barriers to Internal Rotation		13
Geometries	Cartesians		153
	Internal Coordinates	x	153	x
	Products of moments of inertia		171
	Rotational Constants		175
	Point Group		176
Vibrations	Vibrational Frequencies	x	168	x
	Vibrational Intensities		167
	Zero-point energies	x	168	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		148
	Dipole	x	152	x
	Quadrupole		144
	Polarizability		129
Other results	Spin		0
	Number of basis functions		24
	Diagnostics		4
	Conformations		1