Molecule SMILES: c1cc(oc1C=O)C=O
Rotational constants A, B, C (GHz): 3.28957, 1.16997, 0.86303
Dipole moment mu (Debye): 5.8195
Isotropic polarizability alpha (Bohr^3): 75.6
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): -0.098
HOMO-LUMO gap (Hartree): 0.1693
Electronic spatial extent r2 (Bohr^2): 1226.9264
Zero-point vibrational energy (Hartree): 0.088635
Internal energy at 0 K (Hartree): -456.611775
Internal energy at 298.15 K (Hartree): -456.604261
Enthalpy at 298.15 K (Hartree): -456.603317
Free energy at 298.15 K (Hartree): -456.644436
Heat capacity at 298.15 K (cal/mol K): 26.554
Atomization energy at 0 K (kcal/mol): -1466.0580618261
Atomization energy at 298.15 K (kcal/mol): -1472.8979099261
Atomization enthalpy at 298.15 K (kcal/mol): -1480.0088419141
Atomization free energy at 298.15 K (kcal/mol): -1376.89907307