Molecule SMILES: c1c(c(on1)C=O)C=O
Rotational constants A, B, C (GHz): 2.7593, 1.34238, 0.90305
Dipole moment mu (Debye): 1.8654
Isotropic polarizability alpha (Bohr^3): 66.89
HOMO energy (Hartree): -0.2863
LUMO energy (Hartree): -0.117
HOMO-LUMO gap (Hartree): 0.1694
Electronic spatial extent r2 (Bohr^2): 1154.4122
Zero-point vibrational energy (Hartree): 0.076475
Internal energy at 0 K (Hartree): -472.626352
Internal energy at 298.15 K (Hartree): -472.618828
Enthalpy at 298.15 K (Hartree): -472.617884
Free energy at 298.15 K (Hartree): -472.659114
Heat capacity at 298.15 K (cal/mol K): 25.89
Atomization energy at 0 K (kcal/mol): -1326.6010891751
Atomization energy at 298.15 K (kcal/mol): -1332.545481932
Atomization enthalpy at 298.15 K (kcal/mol): -1339.063417915
Atomization free energy at 298.15 K (kcal/mol): -1243.882852795