Molecule SMILES: CC1(O)C2CC1C21CN1
Rotational constants A, B, C (GHz): 3.15976, 1.50988, 1.18849
Dipole moment mu (Debye): 2.7603
Isotropic polarizability alpha (Bohr^3): 79.91
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 1087.9068
Zero-point vibrational energy (Hartree): 0.170502
Internal energy at 0 K (Hartree): -403.059786
Internal energy at 298.15 K (Hartree): -403.051462
Enthalpy at 298.15 K (Hartree): -403.050518
Free energy at 298.15 K (Hartree): -403.091901
Heat capacity at 298.15 K (cal/mol K): 33.729
Atomization energy at 0 K (kcal/mol): -1870.566050951
Atomization energy at 298.15 K (kcal/mol): -1883.1181134781
Atomization enthalpy at 298.15 K (kcal/mol): -1894.380017501
Atomization free energy at 298.15 K (kcal/mol): -1734.470016504