Molecule SMILES: c1c(c(on1)N)N
Rotational constants A, B, C (GHz): 3.8724, 3.35332, 1.81714
Dipole moment mu (Debye): 3.6121
Isotropic polarizability alpha (Bohr^3): 52.8
HOMO energy (Hartree): -0.2083
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 646.4422
Zero-point vibrational energy (Hartree): 0.091876
Internal energy at 0 K (Hartree): -356.679729
Internal energy at 298.15 K (Hartree): -356.673374
Enthalpy at 298.15 K (Hartree): -356.67243
Free energy at 298.15 K (Hartree): -356.709609
Heat capacity at 298.15 K (cal/mol K): 23.61
Atomization energy at 0 K (kcal/mol): -1143.249861974
Atomization energy at 298.15 K (kcal/mol): -1149.926557734
Atomization enthalpy at 298.15 K (kcal/mol): -1156.445748735
Atomization free energy at 298.15 K (kcal/mol): -1063.5022532