Molecule SMILES: c1c2ncnn2ncn1
Rotational constants A, B, C (GHz): 4.25769, 1.84043, 1.28498
Dipole moment mu (Debye): 1.1059
Isotropic polarizability alpha (Bohr^3): 68.77
HOMO energy (Hartree): -0.2844
LUMO energy (Hartree): -0.0888
HOMO-LUMO gap (Hartree): 0.1956
Electronic spatial extent r2 (Bohr^2): 863.9361
Zero-point vibrational energy (Hartree): 0.082771
Internal energy at 0 K (Hartree): -427.873143
Internal energy at 298.15 K (Hartree): -427.867725
Enthalpy at 298.15 K (Hartree): -427.866781
Free energy at 298.15 K (Hartree): -427.90298
Heat capacity at 298.15 K (cal/mol K): 21.051
Atomization energy at 0 K (kcal/mol): -1296.390295879
Atomization energy at 298.15 K (kcal/mol): -1303.655595081
Atomization enthalpy at 298.15 K (kcal/mol): -1310.173531064
Atomization free energy at 298.15 K (kcal/mol): -1211.372239014