Molecule SMILES: c1c(n[nH]n1)N
Rotational constants A, B, C (GHz): 9.67915, 3.70809, 2.6898
Dipole moment mu (Debye): 1.525
Isotropic polarizability alpha (Bohr^3): 43.82
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 451.4203
Zero-point vibrational energy (Hartree): 0.076571
Internal energy at 0 K (Hartree): -297.530335
Internal energy at 298.15 K (Hartree): -297.525359
Enthalpy at 298.15 K (Hartree): -297.524415
Free energy at 298.15 K (Hartree): -297.558364
Heat capacity at 298.15 K (cal/mol K): 18.02
Atomization energy at 0 K (kcal/mol): -941.423514795
Atomization energy at 298.15 K (kcal/mol): -947.187812469
Atomization enthalpy at 298.15 K (kcal/mol): -952.521638969
Atomization free energy at 298.15 K (kcal/mol): -876.274902906