Molecule SMILES: Cc1cc(oc1)CC#N
Rotational constants A, B, C (GHz): 4.76927, 0.87328, 0.8295
Dipole moment mu (Debye): 4.4132
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0012
HOMO-LUMO gap (Hartree): 0.2322
Electronic spatial extent r2 (Bohr^2): 1402.1424
Zero-point vibrational energy (Hartree): 0.124416
Internal energy at 0 K (Hartree): -400.798864
Internal energy at 298.15 K (Hartree): -400.790362
Enthalpy at 298.15 K (Hartree): -400.789417
Free energy at 298.15 K (Hartree): -400.833018
Heat capacity at 298.15 K (cal/mol K): 30.357
Atomization energy at 0 K (kcal/mol): -1707.520387481
Atomization energy at 298.15 K (kcal/mol): -1716.4065424301
Atomization enthalpy at 298.15 K (kcal/mol): -1725.295834924
Atomization free energy at 298.15 K (kcal/mol): -1599.445767429