Molecule SMILES: c1cc2cccn2nc1
Rotational constants A, B, C (GHz): 3.97746, 1.74395, 1.21237
Dipole moment mu (Debye): 1.455
Isotropic polarizability alpha (Bohr^3): 84.78
HOMO energy (Hartree): -0.1996
LUMO energy (Hartree): -0.0431
HOMO-LUMO gap (Hartree): 0.1565
Electronic spatial extent r2 (Bohr^2): 953.6736
Zero-point vibrational energy (Hartree): 0.117186
Internal energy at 0 K (Hartree): -379.725562
Internal energy at 298.15 K (Hartree): -379.719567
Enthalpy at 298.15 K (Hartree): -379.718623
Free energy at 298.15 K (Hartree): -379.755693
Heat capacity at 298.15 K (cal/mol K): 24.871
Atomization energy at 0 K (kcal/mol): -1649.594404182
Atomization energy at 298.15 K (kcal/mol): -1659.16517145
Atomization enthalpy at 298.15 K (kcal/mol): -1667.462095448
Atomization free energy at 298.15 K (kcal/mol): -1545.628713062