Molecule SMILES: ON=C1C(O)C=CC1=O
Rotational constants A, B, C (GHz): 2.34586, 1.68367, 1.02877
Dipole moment mu (Debye): 3.8729
Isotropic polarizability alpha (Bohr^3): 70.04
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0737
HOMO-LUMO gap (Hartree): 0.1628
Electronic spatial extent r2 (Bohr^2): 1083.0666
Zero-point vibrational energy (Hartree): 0.099788
Internal energy at 0 K (Hartree): -473.789881
Internal energy at 298.15 K (Hartree): -473.781635
Enthalpy at 298.15 K (Hartree): -473.780691
Free energy at 298.15 K (Hartree): -473.823029
Heat capacity at 298.15 K (cal/mol K): 29.974
Atomization energy at 0 K (kcal/mol): -1428.874388522
Atomization energy at 298.15 K (kcal/mol): -1436.142825269
Atomization enthalpy at 298.15 K (kcal/mol): -1443.846753262
Atomization free energy at 298.15 K (kcal/mol): -1333.027408844