Molecule SMILES: c1c(c([nH]c1N)O)C=O
Rotational constants A, B, C (GHz): 2.56731, 1.31436, 0.87197
Dipole moment mu (Debye): 4.4516
Isotropic polarizability alpha (Bohr^3): 74
HOMO energy (Hartree): -0.1929
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.1754
Electronic spatial extent r2 (Bohr^2): 1240.1244
Zero-point vibrational energy (Hartree): 0.112984
Internal energy at 0 K (Hartree): -453.989843
Internal energy at 298.15 K (Hartree): -453.981285
Enthalpy at 298.15 K (Hartree): -453.980341
Free energy at 298.15 K (Hartree): -454.022897
Heat capacity at 298.15 K (cal/mol K): 31.628
Atomization energy at 0 K (kcal/mol): -1542.0814046851
Atomization energy at 298.15 K (kcal/mol): -1550.042611368
Atomization enthalpy at 298.15 K (kcal/mol): -1558.339535366
Atomization free energy at 298.15 K (kcal/mol): -1439.437875028