Molecule SMILES: c1c(c(no1)C=O)C=O
Rotational constants A, B, C (GHz): 2.70215, 1.32981, 0.89121
Dipole moment mu (Debye): 1.9477
Isotropic polarizability alpha (Bohr^3): 64.17
HOMO energy (Hartree): -0.2804
LUMO energy (Hartree): -0.0944
HOMO-LUMO gap (Hartree): 0.186
Electronic spatial extent r2 (Bohr^2): 1166.743
Zero-point vibrational energy (Hartree): 0.076305
Internal energy at 0 K (Hartree): -472.621677
Internal energy at 298.15 K (Hartree): -472.614046
Enthalpy at 298.15 K (Hartree): -472.613102
Free energy at 298.15 K (Hartree): -472.654763
Heat capacity at 298.15 K (cal/mol K): 26.002
Atomization energy at 0 K (kcal/mol): -1323.6674846
Atomization energy at 298.15 K (kcal/mol): -1329.544733894
Atomization enthalpy at 298.15 K (kcal/mol): -1336.062669877
Atomization free energy at 298.15 K (kcal/mol): -1241.1525611361