Molecule SMILES: C1C(=C(CN1)C#N)C#N
Rotational constants A, B, C (GHz): 1.90733, 1.76416, 0.93376
Dipole moment mu (Debye): 5.1861
Isotropic polarizability alpha (Bohr^3): 78.45
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): -0.0958
HOMO-LUMO gap (Hartree): 0.173
Electronic spatial extent r2 (Bohr^2): 1163.2579
Zero-point vibrational energy (Hartree): 0.103159
Internal energy at 0 K (Hartree): -395.757578
Internal energy at 298.15 K (Hartree): -395.749688
Enthalpy at 298.15 K (Hartree): -395.748744
Free energy at 298.15 K (Hartree): -395.790469
Heat capacity at 298.15 K (cal/mol K): 28.157
Atomization energy at 0 K (kcal/mol): -1521.080560982
Atomization energy at 298.15 K (kcal/mol): -1528.573018442
Atomization enthalpy at 298.15 K (kcal/mol): -1536.276946435
Atomization free energy at 298.15 K (kcal/mol): -1425.224168669