Molecule SMILES: c1c2c([nH]c(n2)N)no1
Rotational constants A, B, C (GHz): 5.43315, 1.31673, 1.0615
Dipole moment mu (Debye): 4.6177
Isotropic polarizability alpha (Bohr^3): 67.77
HOMO energy (Hartree): -0.2146
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.204
Electronic spatial extent r2 (Bohr^2): 1026.5255
Zero-point vibrational energy (Hartree): 0.09263
Internal energy at 0 K (Hartree): -448.927846
Internal energy at 298.15 K (Hartree): -448.92123
Enthalpy at 298.15 K (Hartree): -448.920286
Free energy at 298.15 K (Hartree): -448.958578
Heat capacity at 298.15 K (cal/mol K): 26.109
Atomization energy at 0 K (kcal/mol): -1342.645239287
Atomization energy at 298.15 K (kcal/mol): -1350.047335451
Atomization enthalpy at 298.15 K (kcal/mol): -1357.158267439
Atomization free energy at 298.15 K (kcal/mol): -1251.555405338