Molecule SMILES: N1C=CC=CC=CN=C1
Rotational constants A, B, C (GHz): 2.04821, 1.96625, 1.08304
Dipole moment mu (Debye): 2.7082
Isotropic polarizability alpha (Bohr^3): 92.99
HOMO energy (Hartree): -0.1965
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.1803
Electronic spatial extent r2 (Bohr^2): 1103.0883
Zero-point vibrational energy (Hartree): 0.13915
Internal energy at 0 K (Hartree): -380.869197
Internal energy at 298.15 K (Hartree): -380.861557
Enthalpy at 298.15 K (Hartree): -380.860613
Free energy at 298.15 K (Hartree): -380.901557
Heat capacity at 298.15 K (cal/mol K): 29.427
Atomization energy at 0 K (kcal/mol): -1739.384039483
Atomization energy at 298.15 K (kcal/mol): -1749.6996599341
Atomization enthalpy at 298.15 K (kcal/mol): -1759.182575942
Atomization free energy at 298.15 K (kcal/mol): -1623.4461041521