Molecule SMILES: CC(C=O)C1COCO1
Rotational constants A, B, C (GHz): 2.35987, 1.43638, 1.11184
Dipole moment mu (Debye): 2.8316
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1156.1489
Zero-point vibrational energy (Hartree): 0.158192
Internal energy at 0 K (Hartree): -460.168975
Internal energy at 298.15 K (Hartree): -460.159781
Enthalpy at 298.15 K (Hartree): -460.158836
Free energy at 298.15 K (Hartree): -460.204095
Heat capacity at 298.15 K (cal/mol K): 32.34
Atomization energy at 0 K (kcal/mol): -1814.6782168841
Atomization energy at 298.15 K (kcal/mol): -1825.795166328
Atomization enthalpy at 298.15 K (kcal/mol): -1836.463446837
Atomization free energy at 298.15 K (kcal/mol): -1686.949387443