Molecule SMILES: c1c([nH]c(=O)[nH]1)OC=O
Rotational constants A, B, C (GHz): 6.03385, 0.85428, 0.77353
Dipole moment mu (Debye): 2.5345
Isotropic polarizability alpha (Bohr^3): 62.78
HOMO energy (Hartree): -0.2118
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.1903
Electronic spatial extent r2 (Bohr^2): 1350.4838
Zero-point vibrational energy (Hartree): 0.089103
Internal energy at 0 K (Hartree): -489.949725
Internal energy at 298.15 K (Hartree): -489.941679
Enthalpy at 298.15 K (Hartree): -489.940734
Free energy at 298.15 K (Hartree): -489.983108
Heat capacity at 298.15 K (cal/mol K): 28.497
Atomization energy at 0 K (kcal/mol): -1380.5737657741
Atomization energy at 298.15 K (kcal/mol): -1387.0785240681
Atomization enthalpy at 298.15 K (kcal/mol): -1394.188828547
Atomization free energy at 298.15 K (kcal/mol): -1291.2516246781