Molecule SMILES: c1[nH]c2ncnn2n1
Rotational constants A, B, C (GHz): 5.67019, 2.45435, 1.71291
Dipole moment mu (Debye): 4.7734
Isotropic polarizability alpha (Bohr^3): 56.14
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 667.831
Zero-point vibrational energy (Hartree): 0.077156
Internal energy at 0 K (Hartree): -389.768221
Internal energy at 298.15 K (Hartree): -389.763148
Enthalpy at 298.15 K (Hartree): -389.762204
Free energy at 298.15 K (Hartree): -389.797278
Heat capacity at 298.15 K (cal/mol K): 19.432
Atomization energy at 0 K (kcal/mol): -1134.398847529
Atomization energy at 298.15 K (kcal/mol): -1140.991457083
Atomization enthalpy at 298.15 K (kcal/mol): -1146.91702457
Atomization free energy at 298.15 K (kcal/mol): -1058.018452049