Molecule SMILES: O=CC12CCN1C1CC21
Rotational constants A, B, C (GHz): 3.0288, 1.5541, 1.2972
Dipole moment mu (Debye): 3.0783
Isotropic polarizability alpha (Bohr^3): 75.29
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.1967
Electronic spatial extent r2 (Bohr^2): 1014.471
Zero-point vibrational energy (Hartree): 0.147918
Internal energy at 0 K (Hartree): -401.88155
Internal energy at 298.15 K (Hartree): -401.874077
Enthalpy at 298.15 K (Hartree): -401.873132
Free energy at 298.15 K (Hartree): -401.913574
Heat capacity at 298.15 K (cal/mol K): 29.449
Atomization energy at 0 K (kcal/mol): -1759.0639767411
Atomization energy at 298.15 K (kcal/mol): -1770.3729439391
Atomization enthalpy at 298.15 K (kcal/mol): -1780.448228443
Atomization free energy at 298.15 K (kcal/mol): -1636.281800747