Molecule SMILES: CC1C2CN1C21CC1O
Rotational constants A, B, C (GHz): 4.0443, 1.13074, 1.0369
Dipole moment mu (Debye): 2.4623
Isotropic polarizability alpha (Bohr^3): 80.57
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.061
HOMO-LUMO gap (Hartree): 0.2936
Electronic spatial extent r2 (Bohr^2): 1223.4381
Zero-point vibrational energy (Hartree): 0.169852
Internal energy at 0 K (Hartree): -403.037223
Internal energy at 298.15 K (Hartree): -403.028459
Enthalpy at 298.15 K (Hartree): -403.027515
Free energy at 298.15 K (Hartree): -403.070397
Heat capacity at 298.15 K (cal/mol K): 33.737
Atomization energy at 0 K (kcal/mol): -1856.407565384
Atomization energy at 298.15 K (kcal/mol): -1868.6835239511
Atomization enthalpy at 298.15 K (kcal/mol): -1879.945427974
Atomization free energy at 298.15 K (kcal/mol): -1720.9760629681