Molecule SMILES: Cc1concc1=NC
Rotational constants A, B, C (GHz): 2.44751, 1.56853, 0.96737
Dipole moment mu (Debye): 0.8383
Isotropic polarizability alpha (Bohr^3): 82.85
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): -0.0551
HOMO-LUMO gap (Hartree): 0.1716
Electronic spatial extent r2 (Bohr^2): 1191.3075
Zero-point vibrational energy (Hartree): 0.135227
Internal energy at 0 K (Hartree): -417.984961
Internal energy at 298.15 K (Hartree): -417.976326
Enthalpy at 298.15 K (Hartree): -417.975382
Free energy at 298.15 K (Hartree): -418.018507
Heat capacity at 298.15 K (cal/mol K): 31.377
Atomization energy at 0 K (kcal/mol): -1675.351138596
Atomization energy at 298.15 K (kcal/mol): -1685.041760083
Atomization enthalpy at 298.15 K (kcal/mol): -1694.524676091
Atomization free energy at 298.15 K (kcal/mol): -1559.901405267