Molecule SMILES: CN=c1ccc(n[nH]1)O
Rotational constants A, B, C (GHz): 4.79943, 1.05958, 0.87272
Dipole moment mu (Debye): 1.8842
Isotropic polarizability alpha (Bohr^3): 79.45
HOMO energy (Hartree): -0.1973
LUMO energy (Hartree): -0.05
HOMO-LUMO gap (Hartree): 0.1473
Electronic spatial extent r2 (Bohr^2): 1275.974
Zero-point vibrational energy (Hartree): 0.125551
Internal energy at 0 K (Hartree): -434.080595
Internal energy at 298.15 K (Hartree): -434.07254
Enthalpy at 298.15 K (Hartree): -434.071596
Free energy at 298.15 K (Hartree): -434.113079
Heat capacity at 298.15 K (cal/mol K): 30.613
Atomization energy at 0 K (kcal/mol): -1586.758162958
Atomization energy at 298.15 K (kcal/mol): -1595.923559412
Atomization enthalpy at 298.15 K (kcal/mol): -1604.813479415
Atomization free energy at 298.15 K (kcal/mol): -1477.019389038