| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(c(n(n1)c2nnnn2c3ccccc3)C)N |
| Molar mass | 255.12324 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.25917 |
| Number of basis functions | 311 |
| Zero Point Vibrational Energy | 0.27069 |
| InChI | InChI=1/C12H13N7/c1-8-11(13)9(2)18(15-8)12-14-16-17-19(12)10-6-4-3-5-7-10/h3-7H,13H2,1-2H3 |
| Number of occupied orbitals | 67 |
| Energy at 0K | -842.770886 |
| Input SMILES | Cc1nn(c(c1N)C)c1nnnn1c1ccccc1 |
| Number of orbitals | 311 |
| Number of virtual orbitals | 244 |
| Standard InChI | InChI=1S/C12H13N7/c1-8-11(13)9(2)18(15-8)12-14-16-17-19(12)10-6-4-3-5-7-10/h3-7H,13H2,1-2H3 |
| Total Energy | -842.75495 |
| Entropy | 2.108435D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -842.754005 |
| Standard InChI Key | InChIKey=PQTYSXHSNAWXGZ-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[N]N([C](C)[C]1N)[C]2[N][N][N]N2[C]3[CH][CH][CH][CH][CH]3 |
| SMILES | C[C]1[C]([C]([N][N@@]1[C]1[N][N][N][N@@]1[C]1[CH][CH][CH][CH][CH]1)C)N |
| Gibbs energy | -842.816868 |
| Thermal correction to Energy | 0.286627 |
| Thermal correction to Enthalpy | 0.287571 |
| Thermal correction to Gibbs energy | 0.224709 |
