Molecule SMILES: OC12CC(CC1)C2=O
Rotational constants A, B, C (GHz): 2.77366, 2.47458, 1.83989
Dipole moment mu (Debye): 2.1295
Isotropic polarizability alpha (Bohr^3): 63.89
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 779.8779
Zero-point vibrational energy (Hartree): 0.131554
Internal energy at 0 K (Hartree): -383.745199
Internal energy at 298.15 K (Hartree): -383.738323
Enthalpy at 298.15 K (Hartree): -383.737379
Free energy at 298.15 K (Hartree): -383.775948
Heat capacity at 298.15 K (cal/mol K): 26.934
Atomization energy at 0 K (kcal/mol): -1589.6214865251
Atomization energy at 298.15 K (kcal/mol): -1599.5273435991
Atomization enthalpy at 298.15 K (kcal/mol): -1608.417891111
Atomization free energy at 298.15 K (kcal/mol): -1481.903919094