Molecule SMILES: c1c(c([nH]c1N)C=O)O
Rotational constants A, B, C (GHz): 2.31167, 1.46366, 0.89711
Dipole moment mu (Debye): 5.9342
Isotropic polarizability alpha (Bohr^3): 77.18
HOMO energy (Hartree): -0.1896
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.172
Electronic spatial extent r2 (Bohr^2): 1209.7258
Zero-point vibrational energy (Hartree): 0.113364
Internal energy at 0 K (Hartree): -453.996499
Internal energy at 298.15 K (Hartree): -453.987998
Enthalpy at 298.15 K (Hartree): -453.987054
Free energy at 298.15 K (Hartree): -454.029379
Heat capacity at 298.15 K (cal/mol K): 31.796
Atomization energy at 0 K (kcal/mol): -1546.258104589
Atomization energy at 298.15 K (kcal/mol): -1554.255079285
Atomization enthalpy at 298.15 K (kcal/mol): -1562.552003283
Atomization free energy at 298.15 K (kcal/mol): -1443.505388366