Molecule SMILES: c1cc2ccncn2c1
Rotational constants A, B, C (GHz): 4.08372, 1.69683, 1.19874
Dipole moment mu (Debye): 1.3614
Isotropic polarizability alpha (Bohr^3): 83.1
HOMO energy (Hartree): -0.1974
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.1673
Electronic spatial extent r2 (Bohr^2): 958.729
Zero-point vibrational energy (Hartree): 0.117377
Internal energy at 0 K (Hartree): -379.747717
Internal energy at 298.15 K (Hartree): -379.741685
Enthalpy at 298.15 K (Hartree): -379.740741
Free energy at 298.15 K (Hartree): -379.77791
Heat capacity at 298.15 K (cal/mol K): 24.847
Atomization energy at 0 K (kcal/mol): -1663.496866077
Atomization energy at 298.15 K (kcal/mol): -1673.044415512
Atomization enthalpy at 298.15 K (kcal/mol): -1681.34133951
Atomization free energy at 298.15 K (kcal/mol): -1559.570080515