Molecule SMILES: c1cncc2c1[nH]cn2
Rotational constants A, B, C (GHz): 4.08452, 1.68958, 1.19519
Dipole moment mu (Debye): 5.0913
Isotropic polarizability alpha (Bohr^3): 75.98
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 942.7932
Zero-point vibrational energy (Hartree): 0.106664
Internal energy at 0 K (Hartree): -395.820391
Internal energy at 298.15 K (Hartree): -395.814516
Enthalpy at 298.15 K (Hartree): -395.813572
Free energy at 298.15 K (Hartree): -395.850472
Heat capacity at 298.15 K (cal/mol K): 23.798
Atomization energy at 0 K (kcal/mol): -1560.496283799
Atomization energy at 298.15 K (kcal/mol): -1569.2531718941
Atomization enthalpy at 298.15 K (kcal/mol): -1576.957099887
Atomization free energy at 298.15 K (kcal/mol): -1462.876591196