Molecule SMILES: CC12CC1CC2CC=O
Rotational constants A, B, C (GHz): 3.2858, 0.96806, 0.86917
Dipole moment mu (Debye): 3.0398
Isotropic polarizability alpha (Bohr^3): 83.74
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1405.2072
Zero-point vibrational energy (Hartree): 0.180974
Internal energy at 0 K (Hartree): -387.077212
Internal energy at 298.15 K (Hartree): -387.067892
Enthalpy at 298.15 K (Hartree): -387.066948
Free energy at 298.15 K (Hartree): -387.112126
Heat capacity at 298.15 K (cal/mol K): 34.502
Atomization energy at 0 K (kcal/mol): -2030.105194129
Atomization energy at 298.15 K (kcal/mol): -2042.9214379451
Atomization enthalpy at 298.15 K (kcal/mol): -2054.776337973
Atomization free energy at 298.15 K (kcal/mol): -1889.3881834061