The VESCF(BJ)-MO electric
dipole moments, molecular ionization potentials, electronic bond energies,
charge distributions, and bond orders for nitramide, N-methylnitramine, and s-
and as-N,N- dimethylnitramines are reported. The
packing of nitramide, RDX, and HNX in their molecular crystals is rationalized
in terms of electrostatic and hydrogen-bonding interactions. Simple VB
structures do not readily predict their calculated MO charge distributions and
bond orders.