Molecule SMILES: CN1C=NC(=N)C=N1
Rotational constants A, B, C (GHz): 5.73351, 1.65052, 1.29203
Dipole moment mu (Debye): 4.7907
Isotropic polarizability alpha (Bohr^3): 70.83
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): -0.0447
HOMO-LUMO gap (Hartree): 0.1791
Electronic spatial extent r2 (Bohr^2): 899.9101
Zero-point vibrational energy (Hartree): 0.109531
Internal energy at 0 K (Hartree): -374.907634
Internal energy at 298.15 K (Hartree): -374.900655
Enthalpy at 298.15 K (Hartree): -374.899711
Free energy at 298.15 K (Hartree): -374.939278
Heat capacity at 298.15 K (cal/mol K): 25.036
Atomization energy at 0 K (kcal/mol): -1370.143311176
Atomization energy at 298.15 K (kcal/mol): -1378.206174317
Atomization enthalpy at 298.15 K (kcal/mol): -1385.910729819
Atomization free energy at 298.15 K (kcal/mol): -1275.63794574