Molecule SMILES: CC1CC2(O)CC12CO
Rotational constants A, B, C (GHz): 1.85168, 1.64143, 1.15713
Dipole moment mu (Debye): 2.418
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.3168
Electronic spatial extent r2 (Bohr^2): 1183.8291
Zero-point vibrational energy (Hartree): 0.181044
Internal energy at 0 K (Hartree): -424.19475
Internal energy at 298.15 K (Hartree): -424.185068
Enthalpy at 298.15 K (Hartree): -424.184124
Free energy at 298.15 K (Hartree): -424.229022
Heat capacity at 298.15 K (cal/mol K): 36.741
Atomization energy at 0 K (kcal/mol): -1967.1854942081
Atomization energy at 298.15 K (kcal/mol): -1979.773952257
Atomization enthalpy at 298.15 K (kcal/mol): -1991.628852285
Atomization free energy at 298.15 K (kcal/mol): -1825.809599035