Molecule SMILES: Cc1c(cnc(=O)[nH]1)O
Rotational constants A, B, C (GHz): 3.04024, 1.42631, 0.97676
Dipole moment mu (Debye): 5.7279
Isotropic polarizability alpha (Bohr^3): 73.3
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): -0.0571
HOMO-LUMO gap (Hartree): 0.1552
Electronic spatial extent r2 (Bohr^2): 1131.3781
Zero-point vibrational energy (Hartree): 0.112779
Internal energy at 0 K (Hartree): -454.011902
Internal energy at 298.15 K (Hartree): -454.00345
Enthalpy at 298.15 K (Hartree): -454.002506
Free energy at 298.15 K (Hartree): -454.045871
Heat capacity at 298.15 K (cal/mol K): 30.32
Atomization energy at 0 K (kcal/mol): -1555.9236257161
Atomization energy at 298.15 K (kcal/mol): -1563.951348353
Atomization enthalpy at 298.15 K (kcal/mol): -1572.248272351
Atomization free energy at 298.15 K (kcal/mol): -1453.854266794