Molecule SMILES: C1c2c(non2)C(=N1)N
Rotational constants A, B, C (GHz): 3.38948, 1.66895, 1.1267
Dipole moment mu (Debye): 3.0981
Isotropic polarizability alpha (Bohr^3): 66.18
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0646
HOMO-LUMO gap (Hartree): 0.1887
Electronic spatial extent r2 (Bohr^2): 976.2524
Zero-point vibrational energy (Hartree): 0.091668
Internal energy at 0 K (Hartree): -448.890396
Internal energy at 298.15 K (Hartree): -448.883757
Enthalpy at 298.15 K (Hartree): -448.882813
Free energy at 298.15 K (Hartree): -448.921272
Heat capacity at 298.15 K (cal/mol K): 25.786
Atomization energy at 0 K (kcal/mol): -1319.145027237
Atomization energy at 298.15 K (kcal/mol): -1326.532690694
Atomization enthalpy at 298.15 K (kcal/mol): -1333.643622682
Atomization free energy at 298.15 K (kcal/mol): -1228.145554584