Molecule SMILES: C#Cc1cc(co1)C#N
Rotational constants A, B, C (GHz): 6.59683, 0.90244, 0.79384
Dipole moment mu (Debye): 3.8197
Isotropic polarizability alpha (Bohr^3): 80.61
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0498
HOMO-LUMO gap (Hartree): 0.1952
Electronic spatial extent r2 (Bohr^2): 1308.7852
Zero-point vibrational energy (Hartree): 0.077727
Internal energy at 0 K (Hartree): -398.360359
Internal energy at 298.15 K (Hartree): -398.352933
Enthalpy at 298.15 K (Hartree): -398.351988
Free energy at 298.15 K (Hartree): -398.392494
Heat capacity at 298.15 K (cal/mol K): 27.31
Atomization energy at 0 K (kcal/mol): -1433.0397932641
Atomization energy at 298.15 K (kcal/mol): -1439.0469369211
Atomization enthalpy at 298.15 K (kcal/mol): -1445.564245395
Atomization free energy at 298.15 K (kcal/mol): -1350.4401560851