where 𝑃 2 (𝑡) is a second-order Legendre polynomial and the average is taken over MD simulation time (using a 'sliding time window' approach ) and the number of molecules in the system. 𝜇 ⃗(𝑡) is the unit vector along one of either the equivalent C-D or C-CD3 axes in ethanol and acetone molecules respectively. The one-sided Fourier transformation of the correlation function 𝐶 2 (𝑡), which combines multiple contributions to the rotational motion of 𝜇 ⃗(𝑡), is carried out numerically.