Molecule SMILES: CC(C)CC1CN1C
Rotational constants A, B, C (GHz): 3.62649, 1.17434, 1.02512
Dipole moment mu (Debye): 1.19
Isotropic polarizability alpha (Bohr^3): 82.44
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 1269.1581
Zero-point vibrational energy (Hartree): 0.210525
Internal energy at 0 K (Hartree): -330.30275
Internal energy at 298.15 K (Hartree): -330.293065
Enthalpy at 298.15 K (Hartree): -330.292121
Free energy at 298.15 K (Hartree): -330.336936
Heat capacity at 298.15 K (cal/mol K): 36.117
Atomization energy at 0 K (kcal/mol): -2062.8668115101
Atomization energy at 298.15 K (kcal/mol): -2077.2304925201
Atomization enthalpy at 298.15 K (kcal/mol): -2090.272012067
Atomization free energy at 298.15 K (kcal/mol): -1910.711566735