Molecule SMILES: Cc1c(ncc(=O)[nH]1)O
Rotational constants A, B, C (GHz): 3.00359, 1.44269, 0.98054
Dipole moment mu (Debye): 3.4457
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.2045
LUMO energy (Hartree): -0.0619
HOMO-LUMO gap (Hartree): 0.1427
Electronic spatial extent r2 (Bohr^2): 1128.6436
Zero-point vibrational energy (Hartree): 0.11332
Internal energy at 0 K (Hartree): -454.014286
Internal energy at 298.15 K (Hartree): -454.006227
Enthalpy at 298.15 K (Hartree): -454.005283
Free energy at 298.15 K (Hartree): -454.047127
Heat capacity at 298.15 K (cal/mol K): 29.977
Atomization energy at 0 K (kcal/mol): -1557.4196071721
Atomization energy at 298.15 K (kcal/mol): -1565.693940846
Atomization enthalpy at 298.15 K (kcal/mol): -1573.990864844
Atomization free energy at 298.15 K (kcal/mol): -1454.642418098