Molecule SMILES: COC12CC(OC1)C2=O
Rotational constants A, B, C (GHz): 2.56874, 1.62013, 1.33558
Dipole moment mu (Debye): 1.7289
Isotropic polarizability alpha (Bohr^3): 67.97
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.1966
Electronic spatial extent r2 (Bohr^2): 1010.7692
Zero-point vibrational energy (Hartree): 0.13518
Internal energy at 0 K (Hartree): -458.927915
Internal energy at 298.15 K (Hartree): -458.919795
Enthalpy at 298.15 K (Hartree): -458.918851
Free energy at 298.15 K (Hartree): -458.960781
Heat capacity at 298.15 K (cal/mol K): 30.213
Atomization energy at 0 K (kcal/mol): -1663.7535172581
Atomization energy at 298.15 K (kcal/mol): -1673.7673058801
Atomization enthalpy at 298.15 K (kcal/mol): -1683.2502218881
Atomization free energy at 298.15 K (kcal/mol): -1547.9812443031