Molecule SMILES: OC(CC#CC=O)C=O
Rotational constants A, B, C (GHz): 7.35709, 0.53688, 0.51166
Dipole moment mu (Debye): 3.3769
Isotropic polarizability alpha (Bohr^3): 74.85
HOMO energy (Hartree): -0.2681
LUMO energy (Hartree): -0.064
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1989.1877
Zero-point vibrational energy (Hartree): 0.10849
Internal energy at 0 K (Hartree): -457.741822
Internal energy at 298.15 K (Hartree): -457.731954
Enthalpy at 298.15 K (Hartree): -457.731009
Free energy at 298.15 K (Hartree): -457.778968
Heat capacity at 298.15 K (cal/mol K): 32.572
Atomization energy at 0 K (kcal/mol): -1547.3211048351
Atomization energy at 298.15 K (kcal/mol): -1554.460902237
Atomization enthalpy at 298.15 K (kcal/mol): -1562.757198726
Atomization free energy at 298.15 K (kcal/mol): -1447.605532172