Molecule SMILES: C#Cc1cc(c[nH]1)C#N
Rotational constants A, B, C (GHz): 6.24879, 0.89926, 0.78613
Dipole moment mu (Debye): 5.8021
Isotropic polarizability alpha (Bohr^3): 84.92
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.2035
Electronic spatial extent r2 (Bohr^2): 1332.0759
Zero-point vibrational energy (Hartree): 0.090567
Internal energy at 0 K (Hartree): -378.49942
Internal energy at 298.15 K (Hartree): -378.491782
Enthalpy at 298.15 K (Hartree): -378.490838
Free energy at 298.15 K (Hartree): -378.531652
Heat capacity at 298.15 K (cal/mol K): 28.581
Atomization energy at 0 K (kcal/mol): -1508.030883818
Atomization energy at 298.15 K (kcal/mol): -1514.7935483111
Atomization enthalpy at 298.15 K (kcal/mol): -1521.904480299
Atomization free energy at 298.15 K (kcal/mol): -1418.7545508791