Molecule SMILES: CC1CN2CC2C1(C)C
Rotational constants A, B, C (GHz): 1.98725, 1.70063, 1.41853
Dipole moment mu (Debye): 1.5524
Isotropic polarizability alpha (Bohr^3): 87.25
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.2985
Electronic spatial extent r2 (Bohr^2): 1125.4192
Zero-point vibrational energy (Hartree): 0.217983
Internal energy at 0 K (Hartree): -368.402544
Internal energy at 298.15 K (Hartree): -368.393319
Enthalpy at 298.15 K (Hartree): -368.392375
Free energy at 298.15 K (Hartree): -368.435473
Heat capacity at 298.15 K (cal/mol K): 37.146
Atomization energy at 0 K (kcal/mol): -2221.640393708
Atomization energy at 298.15 K (kcal/mol): -2237.1819091111
Atomization enthalpy at 298.15 K (kcal/mol): -2250.815797154
Atomization free energy at 298.15 K (kcal/mol): -2059.569251715