Molecule SMILES: c1c(c(c[nH]1)C=O)C=O
Rotational constants A, B, C (GHz): 2.61982, 1.32838, 0.88144
Dipole moment mu (Debye): 4.2783
Isotropic polarizability alpha (Bohr^3): 73.9
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0601
HOMO-LUMO gap (Hartree): 0.1864
Electronic spatial extent r2 (Bohr^2): 1204.93
Zero-point vibrational energy (Hartree): 0.1018
Internal energy at 0 K (Hartree): -436.7485
Internal energy at 298.15 K (Hartree): -436.740752
Enthalpy at 298.15 K (Hartree): -436.739808
Free energy at 298.15 K (Hartree): -436.781225
Heat capacity at 298.15 K (cal/mol K): 27.788
Atomization energy at 0 K (kcal/mol): -1539.583291356
Atomization energy at 298.15 K (kcal/mol): -1547.1648550941
Atomization enthalpy at 298.15 K (kcal/mol): -1554.868783087
Atomization free energy at 298.15 K (kcal/mol): -1443.726899043