Molecule SMILES: c1[nH]c2c(n1)nc([nH]2)N
Rotational constants A, B, C (GHz): 5.35908, 1.32991, 1.06993
Dipole moment mu (Debye): 6.0685
Isotropic polarizability alpha (Bohr^3): 70.51
HOMO energy (Hartree): -0.1834
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1039.0524
Zero-point vibrational energy (Hartree): 0.105427
Internal energy at 0 K (Hartree): -429.084646
Internal energy at 298.15 K (Hartree): -429.077672
Enthalpy at 298.15 K (Hartree): -429.076728
Free energy at 298.15 K (Hartree): -429.115705
Heat capacity at 298.15 K (cal/mol K): 27.225
Atomization energy at 0 K (kcal/mol): -1428.767711992
Atomization energy at 298.15 K (kcal/mol): -1436.833712678
Atomization enthalpy at 298.15 K (kcal/mol): -1444.537640671
Atomization free energy at 298.15 K (kcal/mol): -1331.145509353