Molecule SMILES: COC1C(O)C(C)C1=O
Rotational constants A, B, C (GHz): 2.61086, 1.33744, 1.02197
Dipole moment mu (Debye): 2.3347
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2042
Electronic spatial extent r2 (Bohr^2): 1220.1617
Zero-point vibrational energy (Hartree): 0.156364
Internal energy at 0 K (Hartree): -460.154339
Internal energy at 298.15 K (Hartree): -460.144369
Enthalpy at 298.15 K (Hartree): -460.143425
Free energy at 298.15 K (Hartree): -460.189437
Heat capacity at 298.15 K (cal/mol K): 35.323
Atomization energy at 0 K (kcal/mol): -1805.4939951601
Atomization energy at 298.15 K (kcal/mol): -1816.12399762
Atomization enthalpy at 298.15 K (kcal/mol): -1826.792905638
Atomization free energy at 298.15 K (kcal/mol): -1677.751360521