Molecule SMILES: CC1CC2CCC12C=O
Rotational constants A, B, C (GHz): 2.15417, 1.54768, 1.20311
Dipole moment mu (Debye): 2.8483
Isotropic polarizability alpha (Bohr^3): 83.24
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1151.7558
Zero-point vibrational energy (Hartree): 0.182094
Internal energy at 0 K (Hartree): -387.082416
Internal energy at 298.15 K (Hartree): -387.073578
Enthalpy at 298.15 K (Hartree): -387.072634
Free energy at 298.15 K (Hartree): -387.11617
Heat capacity at 298.15 K (cal/mol K): 33.591
Atomization energy at 0 K (kcal/mol): -2033.3707509651
Atomization energy at 298.15 K (kcal/mol): -2046.4894541191
Atomization enthalpy at 298.15 K (kcal/mol): -2058.344354147
Atomization free energy at 298.15 K (kcal/mol): -1891.9258298021