Molecule SMILES: CN=CN(C=N)C=NC
Rotational constants A, B, C (GHz): 1.9899, 1.06824, 0.70111
Dipole moment mu (Debye): 0.5579
Isotropic polarizability alpha (Bohr^3): 90.51
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1622.146
Zero-point vibrational energy (Hartree): 0.158141
Internal energy at 0 K (Hartree): -415.394222
Internal energy at 298.15 K (Hartree): -415.38403
Enthalpy at 298.15 K (Hartree): -415.383086
Free energy at 298.15 K (Hartree): -415.429707
Heat capacity at 298.15 K (cal/mol K): 35.334
Atomization energy at 0 K (kcal/mol): -1770.948369692
Atomization energy at 298.15 K (kcal/mol): -1781.438437645
Atomization enthalpy at 298.15 K (kcal/mol): -1792.107345663
Atomization free energy at 298.15 K (kcal/mol): -1642.984224376