Molecule SMILES: N=C1N=CC=CC=N1
Rotational constants A, B, C (GHz): 3.4579, 2.45812, 1.68733
Dipole moment mu (Debye): 5.0055
Isotropic polarizability alpha (Bohr^3): 68.42
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.091
HOMO-LUMO gap (Hartree): 0.1645
Electronic spatial extent r2 (Bohr^2): 750.5746
Zero-point vibrational energy (Hartree): 0.098006
Internal energy at 0 K (Hartree): -357.650966
Internal energy at 298.15 K (Hartree): -357.644848
Enthalpy at 298.15 K (Hartree): -357.643904
Free energy at 298.15 K (Hartree): -357.681153
Heat capacity at 298.15 K (cal/mol K): 23.278
Atomization energy at 0 K (kcal/mol): -1358.028622422
Atomization energy at 298.15 K (kcal/mol): -1365.743845577
Atomization enthalpy at 298.15 K (kcal/mol): -1372.855405074
Atomization free energy at 298.15 K (kcal/mol): -1269.602564178