Molecule SMILES: c1c([nH]c(=O)n1C=O)O
Rotational constants A, B, C (GHz): 3.73051, 1.22907, 0.92645
Dipole moment mu (Debye): 6.0792
Isotropic polarizability alpha (Bohr^3): 63.38
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.1925
Electronic spatial extent r2 (Bohr^2): 1142.3924
Zero-point vibrational energy (Hartree): 0.088592
Internal energy at 0 K (Hartree): -489.944406
Internal energy at 298.15 K (Hartree): -489.936293
Enthalpy at 298.15 K (Hartree): -489.935349
Free energy at 298.15 K (Hartree): -489.977196
Heat capacity at 298.15 K (cal/mol K): 29.169
Atomization energy at 0 K (kcal/mol): -1377.2360454031
Atomization energy at 298.15 K (kcal/mol): -1383.698760594
Atomization enthalpy at 298.15 K (kcal/mol): -1390.809692582
Atomization free energy at 298.15 K (kcal/mol): -1287.54179147