Molecule SMILES: CC(O)C(C)(O)CC=O
Rotational constants A, B, C (GHz): 2.79509, 0.97985, 0.87687
Dipole moment mu (Debye): 3.2913
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1404.7757
Zero-point vibrational energy (Hartree): 0.177451
Internal energy at 0 K (Hartree): -461.371678
Internal energy at 298.15 K (Hartree): -461.360558
Enthalpy at 298.15 K (Hartree): -461.359614
Free energy at 298.15 K (Hartree): -461.407913
Heat capacity at 298.15 K (cal/mol K): 40.314
Atomization energy at 0 K (kcal/mol): -1941.5335537971
Atomization energy at 298.15 K (kcal/mol): -1953.2190263951
Atomization enthalpy at 298.15 K (kcal/mol): -1965.0739264231
Atomization free energy at 298.15 K (kcal/mol): -1801.1334351191