Molecule SMILES: CN1C=NC(=N)N=C1
Rotational constants A, B, C (GHz): 5.78306, 1.64699, 1.29298
Dipole moment mu (Debye): 7.3129
Isotropic polarizability alpha (Bohr^3): 69.27
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.1882
Electronic spatial extent r2 (Bohr^2): 899.7837
Zero-point vibrational energy (Hartree): 0.10961
Internal energy at 0 K (Hartree): -374.92962
Internal energy at 298.15 K (Hartree): -374.922503
Enthalpy at 298.15 K (Hartree): -374.921558
Free energy at 298.15 K (Hartree): -374.962018
Heat capacity at 298.15 K (cal/mol K): 24.964
Atomization energy at 0 K (kcal/mol): -1383.93972405
Atomization energy at 298.15 K (kcal/mol): -1391.915990949
Atomization enthalpy at 298.15 K (kcal/mol): -1399.619918942
Atomization free energy at 298.15 K (kcal/mol): -1289.9075004