Molecule SMILES: CC(CO)CC(O)C=O
Rotational constants A, B, C (GHz): 3.87143, 0.66801, 0.65412
Dipole moment mu (Debye): 2.9724
Isotropic polarizability alpha (Bohr^3): 76.76
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): -0.0368
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 1760.9917
Zero-point vibrational energy (Hartree): 0.179008
Internal energy at 0 K (Hartree): -461.367922
Internal energy at 298.15 K (Hartree): -461.357015
Enthalpy at 298.15 K (Hartree): -461.356071
Free energy at 298.15 K (Hartree): -461.404861
Heat capacity at 298.15 K (cal/mol K): 38.441
Atomization energy at 0 K (kcal/mol): -1939.1766299931
Atomization energy at 298.15 K (kcal/mol): -1950.995762008
Atomization enthalpy at 298.15 K (kcal/mol): -1962.850662036
Atomization free energy at 298.15 K (kcal/mol): -1799.2182776511