Molecule SMILES: CN=C1NC(=N)NN=N1
Rotational constants A, B, C (GHz): 3.91902, 1.21401, 0.9322
Dipole moment mu (Debye): 2.0734
Isotropic polarizability alpha (Bohr^3): 78.62
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0736
HOMO-LUMO gap (Hartree): 0.1691
Electronic spatial extent r2 (Bohr^2): 1201.0128
Zero-point vibrational energy (Hartree): 0.113612
Internal energy at 0 K (Hartree): -446.283493
Internal energy at 298.15 K (Hartree): -446.275169
Enthalpy at 298.15 K (Hartree): -446.274225
Free energy at 298.15 K (Hartree): -446.317122
Heat capacity at 298.15 K (cal/mol K): 29.983
Atomization energy at 0 K (kcal/mol): -1404.599202857
Atomization energy at 298.15 K (kcal/mol): -1412.705991628
Atomization enthalpy at 298.15 K (kcal/mol): -1421.002915626
Atomization free energy at 298.15 K (kcal/mol): -1301.596110543