| Formula | SC16N4OH12 |
| Reduced formula | SC16N4OH12 |
| Stoichiometry | ABC4D12E16 |
| Number of species | 5 |
| Number of atoms | 34 |
| Unique ID | 12 |
| Packing density | 0.230 |
| Dipole moment [Debye] | 3.694 |
| HOMO-LUMO gap (B3LYP) [eV] | 3.165 |
| HOMO (B3LYP) [eV] | -5.002 |
| LUMO (B3LYP) [eV] | -1.838 |
| Tight-binding gap extrapolated [eV] | 1.581 |
| Optical gap (singlet-triplet gap) [eV] | 2.130 |
| Unit | Monomer |
| HOMO (Tight-binding) [eV] | -4.186 |
| LUMO (Tight-binding) [eV] | -2.605 |
| Dimer-monomer HOMO difference (B3LYP) [eV] | -0.408 |
| Dimer-monomer LUMO difference (B3LYP) [eV] | 0.384 |
| GS Energy [eV] | -35635.675 |
| V_oc for PCBM acceptor [V] | 0.386 |