Molecule SMILES: C#Cc1ccc(o1)C#N
Rotational constants A, B, C (GHz): 5.04652, 0.99923, 0.83408
Dipole moment mu (Debye): 4.6561
Isotropic polarizability alpha (Bohr^3): 84.55
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.067
HOMO-LUMO gap (Hartree): 0.1751
Electronic spatial extent r2 (Bohr^2): 1257.3406
Zero-point vibrational energy (Hartree): 0.077588
Internal energy at 0 K (Hartree): -398.359196
Internal energy at 298.15 K (Hartree): -398.351794
Enthalpy at 298.15 K (Hartree): -398.35085
Free energy at 298.15 K (Hartree): -398.39132
Heat capacity at 298.15 K (cal/mol K): 27.253
Atomization energy at 0 K (kcal/mol): -1432.3100002971
Atomization energy at 298.15 K (kcal/mol): -1438.3322041701
Atomization enthalpy at 298.15 K (kcal/mol): -1444.850140153
Atomization free energy at 298.15 K (kcal/mol): -1349.7034605191