Parameter a.u. Parameter a.u. αxx - 53.3963 βxxx 13.79 αxy -0.2807 βxxy 0.9912 αyy -52.6869 βxyy 3.7575 αxz -0.9506 β yyy 0.8982 αyz -0.2339 βxxz 0.4223 αzz -59.5384 βxyz 0.6611 αot -55.2072 βyyz -0.7173 Δα 6.695 βxzz -9.9781 μx -0.5586 βyzz -1.0315 μy - 0.0696 βzzz 1.4772 μz 0.0731 βtot 2.940 μot 0.1611

Table 8: The electronic dipole moment (μ) (Debye), polarizability (α) and first hyperpolarizability (β) of propylbenzene.