Molecule SMILES: c1cc-2ncnc2[nH]c1
Rotational constants A, B, C (GHz): 3.95582, 1.75661, 1.21644
Dipole moment mu (Debye): 5.1524
Isotropic polarizability alpha (Bohr^3): 78.9
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0587
HOMO-LUMO gap (Hartree): 0.1762
Electronic spatial extent r2 (Bohr^2): 932.2485
Zero-point vibrational energy (Hartree): 0.107108
Internal energy at 0 K (Hartree): -395.810987
Internal energy at 298.15 K (Hartree): -395.805232
Enthalpy at 298.15 K (Hartree): -395.804288
Free energy at 298.15 K (Hartree): -395.840972
Heat capacity at 298.15 K (cal/mol K): 23.452
Atomization energy at 0 K (kcal/mol): -1554.595189163
Atomization energy at 298.15 K (kcal/mol): -1563.427378338
Atomization enthalpy at 298.15 K (kcal/mol): -1571.131306331
Atomization free energy at 298.15 K (kcal/mol): -1456.915255696