Molecule SMILES: c1c2ncncn2cn1
Rotational constants A, B, C (GHz): 4.249, 1.75503, 1.24202
Dipole moment mu (Debye): 2.2818
Isotropic polarizability alpha (Bohr^3): 73.41
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): -0.0695
HOMO-LUMO gap (Hartree): 0.1579
Electronic spatial extent r2 (Bohr^2): 899.6552
Zero-point vibrational energy (Hartree): 0.094125
Internal energy at 0 K (Hartree): -411.850355
Internal energy at 298.15 K (Hartree): -411.844637
Enthalpy at 298.15 K (Hartree): -411.843693
Free energy at 298.15 K (Hartree): -411.880422
Heat capacity at 298.15 K (cal/mol K): 22.568
Atomization energy at 0 K (kcal/mol): -1430.694792131
Atomization energy at 298.15 K (kcal/mol): -1438.661018886
Atomization enthalpy at 298.15 K (kcal/mol): -1445.771950874
Atomization free energy at 298.15 K (kcal/mol): -1339.443688369