Molecule SMILES: OCC(O)(CC=O)C=O
Rotational constants A, B, C (GHz): 2.8767, 1.04288, 0.91414
Dipole moment mu (Debye): 1.8672
Isotropic polarizability alpha (Bohr^3): 65.73
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.0523
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 1286.656
Zero-point vibrational energy (Hartree): 0.132055
Internal energy at 0 K (Hartree): -496.106157
Internal energy at 298.15 K (Hartree): -496.096301
Enthalpy at 298.15 K (Hartree): -496.095357
Free energy at 298.15 K (Hartree): -496.141937
Heat capacity at 298.15 K (cal/mol K): 34.52
Atomization energy at 0 K (kcal/mol): -1638.9261236731
Atomization energy at 298.15 K (kcal/mol): -1647.849929162
Atomization enthalpy at 298.15 K (kcal/mol): -1657.33284517
Atomization free energy at 298.15 K (kcal/mol): -1524.7263882721