Rovibronic symmetry and nuclear spin analysis of octanitrocubane

Octanitrocubane is shown to possess interesting nuclear spin statistics and rovibronic level patterns in its equilibrium chiral (D4) symmetry both due to 17O and 14N nuclear spin species. The populations and distributions of rovibronic levels will be influenced by the chiral symmetry and the nuclear spin species and spin statistical weights due to 17O, 14N and 13C species. We have computed the nuclear spin species and spin statistics and correlations of the rovibronic levels and spin species in different symmetries. Our predicted results could aid in the interpretation of 17O dynamic NMR, vibronic and rovibronic spectra of gas-phase octanitrocubane.