Molecule SMILES: Cc1cc(oc1C#N)C
Rotational constants A, B, C (GHz): 2.75489, 1.32027, 0.90253
Dipole moment mu (Debye): 5.2278
Isotropic polarizability alpha (Bohr^3): 82.44
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.1994
Electronic spatial extent r2 (Bohr^2): 1255.8552
Zero-point vibrational energy (Hartree): 0.123792
Internal energy at 0 K (Hartree): -400.812882
Internal energy at 298.15 K (Hartree): -400.804097
Enthalpy at 298.15 K (Hartree): -400.803153
Free energy at 298.15 K (Hartree): -400.846618
Heat capacity at 298.15 K (cal/mol K): 31.261
Atomization energy at 0 K (kcal/mol): -1716.3168086431
Atomization energy at 298.15 K (kcal/mol): -1725.0253785451
Atomization enthalpy at 298.15 K (kcal/mol): -1733.915298548
Atomization free energy at 298.15 K (kcal/mol): -1607.979889829