Molecule SMILES: CN1N=NC(=N)N=N1
Rotational constants A, B, C (GHz): 5.44888, 1.80987, 1.44353
Dipole moment mu (Debye): 3.9312
Isotropic polarizability alpha (Bohr^3): 63.01
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0874
HOMO-LUMO gap (Hartree): 0.1638
Electronic spatial extent r2 (Bohr^2): 815.4003
Zero-point vibrational energy (Hartree): 0.083459
Internal energy at 0 K (Hartree): -406.92521
Internal energy at 298.15 K (Hartree): -406.918364
Enthalpy at 298.15 K (Hartree): -406.91742
Free energy at 298.15 K (Hartree): -406.956824
Heat capacity at 298.15 K (cal/mol K): 24.141
Atomization energy at 0 K (kcal/mol): -1083.964066672
Atomization energy at 298.15 K (kcal/mol): -1090.332028004
Atomization enthalpy at 298.15 K (kcal/mol): -1096.850591496
Atomization free energy at 298.15 K (kcal/mol): -1002.1946239