Molecule SMILES: CCN=CN(C=N)C=N
Rotational constants A, B, C (GHz): 2.62401, 0.96678, 0.71269
Dipole moment mu (Debye): 0.8069
Isotropic polarizability alpha (Bohr^3): 86.69
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1579.8873
Zero-point vibrational energy (Hartree): 0.159282
Internal energy at 0 K (Hartree): -415.397138
Internal energy at 298.15 K (Hartree): -415.387304
Enthalpy at 298.15 K (Hartree): -415.386359
Free energy at 298.15 K (Hartree): -415.432487
Heat capacity at 298.15 K (cal/mol K): 34.764
Atomization energy at 0 K (kcal/mol): -1772.778185936
Atomization energy at 298.15 K (kcal/mol): -1783.492902111
Atomization enthalpy at 298.15 K (kcal/mol): -1794.16118262
Atomization free energy at 298.15 K (kcal/mol): -1644.728699396