Molecule SMILES: CC12CC1C(C2)C=O
Rotational constants A, B, C (GHz): 4.62109, 1.29051, 1.19345
Dipole moment mu (Debye): 3.1903
Isotropic polarizability alpha (Bohr^3): 73.28
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1056.4174
Zero-point vibrational energy (Hartree): 0.152896
Internal energy at 0 K (Hartree): -347.790089
Internal energy at 298.15 K (Hartree): -347.782206
Enthalpy at 298.15 K (Hartree): -347.781262
Free energy at 298.15 K (Hartree): -347.822483
Heat capacity at 298.15 K (cal/mol K): 29.532
Atomization energy at 0 K (kcal/mol): -1754.1235983841
Atomization energy at 298.15 K (kcal/mol): -1765.175286892
Atomization enthalpy at 298.15 K (kcal/mol): -1775.251826414
Atomization free energy at 298.15 K (kcal/mol): -1634.323345158