Molecule SMILES: c1c([nH]c(c1N)O)C=O
Rotational constants A, B, C (GHz): 3.72905, 1.10549, 0.85658
Dipole moment mu (Debye): 4.6182
Isotropic polarizability alpha (Bohr^3): 76.87
HOMO energy (Hartree): -0.2029
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.1701
Electronic spatial extent r2 (Bohr^2): 1260.7497
Zero-point vibrational energy (Hartree): 0.114065
Internal energy at 0 K (Hartree): -453.996124
Internal energy at 298.15 K (Hartree): -453.987971
Enthalpy at 298.15 K (Hartree): -453.987027
Free energy at 298.15 K (Hartree): -454.028775
Heat capacity at 298.15 K (cal/mol K): 30.554
Atomization energy at 0 K (kcal/mol): -1546.022788714
Atomization energy at 298.15 K (kcal/mol): -1554.238136542
Atomization enthalpy at 298.15 K (kcal/mol): -1562.53506054
Atomization free energy at 298.15 K (kcal/mol): -1443.12637293