Molecule SMILES: O=C1OC2C1C=CC2=O
Rotational constants A, B, C (GHz): 3.51803, 1.48905, 1.19369
Dipole moment mu (Debye): 4.0292
Isotropic polarizability alpha (Bohr^3): 64.22
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): -0.0822
HOMO-LUMO gap (Hartree): 0.1813
Electronic spatial extent r2 (Bohr^2): 970.0027
Zero-point vibrational energy (Hartree): 0.090454
Internal energy at 0 K (Hartree): -456.60969
Internal energy at 298.15 K (Hartree): -456.603068
Enthalpy at 298.15 K (Hartree): -456.602124
Free energy at 298.15 K (Hartree): -456.641083
Heat capacity at 298.15 K (cal/mol K): 24.869
Atomization energy at 0 K (kcal/mol): -1464.7497055611
Atomization energy at 298.15 K (kcal/mol): -1472.1492916891
Atomization enthalpy at 298.15 K (kcal/mol): -1479.260223677
Atomization free energy at 298.15 K (kcal/mol): -1374.7950353931