Molecule SMILES: C#CC(=N)NC(=N)C#N
Rotational constants A, B, C (GHz): 3.59533, 1.03516, 0.80374
Dipole moment mu (Debye): 4.8281
Isotropic polarizability alpha (Bohr^3): 77.37
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): -0.0729
HOMO-LUMO gap (Hartree): 0.1911
Electronic spatial extent r2 (Bohr^2): 1308.4875
Zero-point vibrational energy (Hartree): 0.088564
Internal energy at 0 K (Hartree): -411.764391
Internal energy at 298.15 K (Hartree): -411.755526
Enthalpy at 298.15 K (Hartree): -411.754582
Free energy at 298.15 K (Hartree): -411.79951
Heat capacity at 298.15 K (cal/mol K): 31.037
Atomization energy at 0 K (kcal/mol): -1376.751608455
Atomization energy at 298.15 K (kcal/mol): -1382.743064387
Atomization enthalpy at 298.15 K (kcal/mol): -1389.853996375
Atomization free energy at 298.15 K (kcal/mol): -1288.670680161