Molecule SMILES: c1c(c(co1)C=O)C=O
Rotational constants A, B, C (GHz): 2.6419, 1.32205, 0.88112
Dipole moment mu (Debye): 1.3666
Isotropic polarizability alpha (Bohr^3): 68.18
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): -0.0735
HOMO-LUMO gap (Hartree): 0.1915
Electronic spatial extent r2 (Bohr^2): 1191.2597
Zero-point vibrational energy (Hartree): 0.088758
Internal energy at 0 K (Hartree): -456.607245
Internal energy at 298.15 K (Hartree): -456.599571
Enthalpy at 298.15 K (Hartree): -456.598627
Free energy at 298.15 K (Hartree): -456.640112
Heat capacity at 298.15 K (cal/mol K): 26.787
Atomization energy at 0 K (kcal/mol): -1463.2154460561
Atomization energy at 298.15 K (kcal/mol): -1469.9548927161
Atomization enthalpy at 298.15 K (kcal/mol): -1477.0658247041
Atomization free energy at 298.15 K (kcal/mol): -1374.185724154