Molecule SMILES: c1cncc2c1nc[nH]2
Rotational constants A, B, C (GHz): 4.08767, 1.68811, 1.19472
Dipole moment mu (Debye): 3.7194
Isotropic polarizability alpha (Bohr^3): 75.99
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 942.9157
Zero-point vibrational energy (Hartree): 0.106675
Internal energy at 0 K (Hartree): -395.819976
Internal energy at 298.15 K (Hartree): -395.814103
Enthalpy at 298.15 K (Hartree): -395.813158
Free energy at 298.15 K (Hartree): -395.850059
Heat capacity at 298.15 K (cal/mol K): 23.778
Atomization energy at 0 K (kcal/mol): -1560.235867564
Atomization energy at 298.15 K (kcal/mol): -1568.994010677
Atomization enthalpy at 298.15 K (kcal/mol): -1576.697311161
Atomization free energy at 298.15 K (kcal/mol): -1462.617429979