Molecule SMILES: OC12CC(C1)(OC2)C=O
Rotational constants A, B, C (GHz): 3.50678, 1.28473, 1.10892
Dipole moment mu (Debye): 3.0721
Isotropic polarizability alpha (Bohr^3): 68.78
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1091.4878
Zero-point vibrational energy (Hartree): 0.134672
Internal energy at 0 K (Hartree): -458.942271
Internal energy at 298.15 K (Hartree): -458.934189
Enthalpy at 298.15 K (Hartree): -458.933245
Free energy at 298.15 K (Hartree): -458.975419
Heat capacity at 298.15 K (cal/mol K): 30.785
Atomization energy at 0 K (kcal/mol): -1672.7620364621
Atomization energy at 298.15 K (kcal/mol): -1682.7996704261
Atomization enthalpy at 298.15 K (kcal/mol): -1692.2825864341
Atomization free energy at 298.15 K (kcal/mol): -1557.1667210451