Molecule SMILES: OCCC(CO)CC=O
Rotational constants A, B, C (GHz): 3.37425, 0.71065, 0.61434
Dipole moment mu (Debye): 2.8287
Isotropic polarizability alpha (Bohr^3): 76.43
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1777.6342
Zero-point vibrational energy (Hartree): 0.179481
Internal energy at 0 K (Hartree): -461.359195
Internal energy at 298.15 K (Hartree): -461.348125
Enthalpy at 298.15 K (Hartree): -461.347181
Free energy at 298.15 K (Hartree): -461.396753
Heat capacity at 298.15 K (cal/mol K): 38.097
Atomization energy at 0 K (kcal/mol): -1933.7003589501
Atomization energy at 298.15 K (kcal/mol): -1945.417206998
Atomization enthalpy at 298.15 K (kcal/mol): -1957.272107026
Atomization free energy at 298.15 K (kcal/mol): -1794.1304346791