Molecule SMILES: c1[nH]c2c(n1)c(on2)N
Rotational constants A, B, C (GHz): 3.58811, 1.67829, 1.14448
Dipole moment mu (Debye): 1.9379
Isotropic polarizability alpha (Bohr^3): 67.98
HOMO energy (Hartree): -0.1971
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.187
Electronic spatial extent r2 (Bohr^2): 963.6918
Zero-point vibrational energy (Hartree): 0.092516
Internal energy at 0 K (Hartree): -448.923767
Internal energy at 298.15 K (Hartree): -448.917047
Enthalpy at 298.15 K (Hartree): -448.916103
Free energy at 298.15 K (Hartree): -448.954605
Heat capacity at 298.15 K (cal/mol K): 26.326
Atomization energy at 0 K (kcal/mol): -1340.085630076
Atomization energy at 298.15 K (kcal/mol): -1347.422465304
Atomization enthalpy at 298.15 K (kcal/mol): -1354.533397292
Atomization free energy at 298.15 K (kcal/mol): -1249.062312081