Molecule SMILES: O=CC12CC1CC21CN1
Rotational constants A, B, C (GHz): 2.72973, 1.46594, 1.15094
Dipole moment mu (Debye): 2.0105
Isotropic polarizability alpha (Bohr^3): 77.99
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1095.6244
Zero-point vibrational energy (Hartree): 0.147409
Internal energy at 0 K (Hartree): -401.899882
Internal energy at 298.15 K (Hartree): -401.891845
Enthalpy at 298.15 K (Hartree): -401.890901
Free energy at 298.15 K (Hartree): -401.932466
Heat capacity at 298.15 K (cal/mol K): 30.83
Atomization energy at 0 K (kcal/mol): -1770.5674717291
Atomization energy at 298.15 K (kcal/mol): -1781.522523851
Atomization enthalpy at 298.15 K (kcal/mol): -1791.598435864
Atomization free energy at 298.15 K (kcal/mol): -1648.1367007751