Molecule SMILES: OC1C=CC=CC2NC12
Rotational constants A, B, C (GHz): 2.51604, 1.73307, 1.14218
Dipole moment mu (Debye): 1.7786
Isotropic polarizability alpha (Bohr^3): 80.95
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.1847
Electronic spatial extent r2 (Bohr^2): 1069.0554
Zero-point vibrational energy (Hartree): 0.150404
Internal energy at 0 K (Hartree): -401.923826
Internal energy at 298.15 K (Hartree): -401.916204
Enthalpy at 298.15 K (Hartree): -401.915259
Free energy at 298.15 K (Hartree): -401.956066
Heat capacity at 298.15 K (cal/mol K): 30.228
Atomization energy at 0 K (kcal/mol): -1785.5925472251
Atomization energy at 298.15 K (kcal/mol): -1796.808015582
Atomization enthalpy at 298.15 K (kcal/mol): -1806.883300086
Atomization free energy at 298.15 K (kcal/mol): -1662.9459131751