Molecule SMILES: CN=CN(C=N)C=N
Rotational constants A, B, C (GHz): 2.89853, 1.45691, 0.97541
Dipole moment mu (Debye): 0.5708
Isotropic polarizability alpha (Bohr^3): 75.78
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1168.3825
Zero-point vibrational energy (Hartree): 0.130773
Internal energy at 0 K (Hartree): -376.108629
Internal energy at 298.15 K (Hartree): -376.100038
Enthalpy at 298.15 K (Hartree): -376.099094
Free energy at 298.15 K (Hartree): -376.141946
Heat capacity at 298.15 K (cal/mol K): 29.864
Atomization energy at 0 K (kcal/mol): -1495.926862717
Atomization energy at 298.15 K (kcal/mol): -1504.755286838
Atomization enthalpy at 298.15 K (kcal/mol): -1513.64583435
Atomization free energy at 298.15 K (kcal/mol): -1389.100358066