Molecule SMILES: CC#CCNC(=N)C#N
Rotational constants A, B, C (GHz): 4.26783, 0.61876, 0.54408
Dipole moment mu (Debye): 3.7179
Isotropic polarizability alpha (Bohr^3): 82.78
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0408
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 1947.0872
Zero-point vibrational energy (Hartree): 0.122245
Internal energy at 0 K (Hartree): -396.917638
Internal energy at 298.15 K (Hartree): -396.906981
Enthalpy at 298.15 K (Hartree): -396.906036
Free energy at 298.15 K (Hartree): -396.957107
Heat capacity at 298.15 K (cal/mol K): 34.653
Atomization energy at 0 K (kcal/mol): -1621.177031608
Atomization energy at 298.15 K (kcal/mol): -1628.710277153
Atomization enthalpy at 298.15 K (kcal/mol): -1637.599569647
Atomization free energy at 298.15 K (kcal/mol): -1516.077431725