Molecule SMILES: c1cc2cnccn2c1
Rotational constants A, B, C (GHz): 4.09472, 1.69047, 1.1965
Dipole moment mu (Debye): 2.3247
Isotropic polarizability alpha (Bohr^3): 83.39
HOMO energy (Hartree): -0.2031
LUMO energy (Hartree): -0.0346
HOMO-LUMO gap (Hartree): 0.1685
Electronic spatial extent r2 (Bohr^2): 959.8815
Zero-point vibrational energy (Hartree): 0.117398
Internal energy at 0 K (Hartree): -379.743018
Internal energy at 298.15 K (Hartree): -379.737003
Enthalpy at 298.15 K (Hartree): -379.736059
Free energy at 298.15 K (Hartree): -379.773196
Heat capacity at 298.15 K (cal/mol K): 24.791
Atomization energy at 0 K (kcal/mol): -1660.548201286
Atomization energy at 298.15 K (kcal/mol): -1670.1064183741
Atomization enthalpy at 298.15 K (kcal/mol): -1678.403342372
Atomization free energy at 298.15 K (kcal/mol): -1556.612003089