Molecule SMILES: CN=CNC(=NC)C#N
Rotational constants A, B, C (GHz): 3.39312, 0.78219, 0.64069
Dipole moment mu (Debye): 2.3235
Isotropic polarizability alpha (Bohr^3): 88.36
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0601
HOMO-LUMO gap (Hartree): 0.1826
Electronic spatial extent r2 (Bohr^2): 1714.6943
Zero-point vibrational energy (Hartree): 0.134244
Internal energy at 0 K (Hartree): -414.202621
Internal energy at 298.15 K (Hartree): -414.192432
Enthalpy at 298.15 K (Hartree): -414.191488
Free energy at 298.15 K (Hartree): -414.238468
Heat capacity at 298.15 K (cal/mol K): 34.63
Atomization energy at 0 K (kcal/mol): -1651.059637697
Atomization energy at 298.15 K (kcal/mol): -1659.774482689
Atomization enthalpy at 298.15 K (kcal/mol): -1669.257398697
Atomization free energy at 298.15 K (kcal/mol): -1536.693612411