Molecule SMILES: COc1cc([nH]c1)C#N
Rotational constants A, B, C (GHz): 6.60311, 0.86551, 0.76896
Dipole moment mu (Debye): 5.436
Isotropic polarizability alpha (Bohr^3): 78.87
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.1944
Electronic spatial extent r2 (Bohr^2): 1399.492
Zero-point vibrational energy (Hartree): 0.113718
Internal energy at 0 K (Hartree): -416.847566
Internal energy at 298.15 K (Hartree): -416.839324
Enthalpy at 298.15 K (Hartree): -416.83838
Free energy at 298.15 K (Hartree): -416.880619
Heat capacity at 298.15 K (cal/mol K): 29.981
Atomization energy at 0 K (kcal/mol): -1589.477159455
Atomization energy at 298.15 K (kcal/mol): -1597.637286491
Atomization enthalpy at 298.15 K (kcal/mol): -1605.934210489
Atomization free energy at 298.15 K (kcal/mol): -1487.0890259611