| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C1C2CN1CC1(C=NN=C1)C=C2 |
| Molar mass | 161.0953 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.74054 |
| Number of basis functions | 202 |
| Zero Point Vibrational Energy | 0.207472 |
| InChI | InChI=1/C9H17N3/c1-2-9(5-10-11-6-9)7-12-3-8(1)4-12/h8,10-11H,1-7H2 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -510.20984 |
| Input SMILES | C1C2CN1CC1(C=NN=C1)C=C2 |
| Number of orbitals | 202 |
| Number of virtual orbitals | 159 |
| Standard InChI | InChI=1S/C9H17N3/c1-2-9(5-10-11-6-9)7-12-3-8(1)4-12/h8,10-11H,1-7H2 |
| Total Energy | -510.201451 |
| Entropy | 1.447057D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -510.200507 |
| Standard InChI Key | InChIKey=NIFKGUPWYVGMRN-UHFFFAOYSA-N |
| Final Isomeric SMILES | C1CC2(CNNC2)CN3CC1C3 |
| SMILES | N1NCC2(C1)CC[C@H]1C[N@@](C2)C1 |
| Gibbs energy | -510.243651 |
| Thermal correction to Energy | 0.21586 |
| Thermal correction to Enthalpy | 0.216804 |
| Thermal correction to Gibbs energy | 0.173661 |
