Molecule SMILES: Cc1c(n(cn1)C=O)O
Rotational constants A, B, C (GHz): 3.44724, 1.28254, 0.94022
Dipole moment mu (Debye): 3.868
Isotropic polarizability alpha (Bohr^3): 71
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): -0.0433
HOMO-LUMO gap (Hartree): 0.1741
Electronic spatial extent r2 (Bohr^2): 1177.7054
Zero-point vibrational energy (Hartree): 0.112023
Internal energy at 0 K (Hartree): -454.00039
Internal energy at 298.15 K (Hartree): -453.991698
Enthalpy at 298.15 K (Hartree): -453.990753
Free energy at 298.15 K (Hartree): -454.034064
Heat capacity at 298.15 K (cal/mol K): 30.511
Atomization energy at 0 K (kcal/mol): -1548.699742108
Atomization energy at 298.15 K (kcal/mol): -1556.576862585
Atomization enthalpy at 298.15 K (kcal/mol): -1564.873159074
Atomization free energy at 298.15 K (kcal/mol): -1446.445268031