| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C1C2C=C3CN4CC(C4)C3=NN12 |
| Molar mass | 161.0953 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.55141 |
| Number of basis functions | 202 |
| Zero Point Vibrational Energy | 0.208314 |
| InChI | InChI=1/C9H15N3/c1-6-2-11-3-7(4-11)9(6)10-12-5-8(1)12/h6-10H,1-5H2/t6-,8-,9-,12+/m1/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -510.195679 |
| Input SMILES | C1C2C=C3CN4CC(C4)C3=NN12 |
| Number of orbitals | 202 |
| Number of virtual orbitals | 159 |
| Standard InChI | InChI=1S/C9H15N3/c1-6-2-11-3-7(4-11)9(6)10-12-5-8(1)12/h6-10H,1-5H2/t6-,8-,9-,12+/m1/s1 |
| Total Energy | -510.187815 |
| Entropy | 1.403656D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -510.186871 |
| Standard InChI Key | InChIKey=PFZCWEUCKRCRCP-PPSWKLDYSA-N |
| Final Isomeric SMILES | C1[C@@H]2CN3CC(C3)[C@@H]2NN4C[C@@H]14 |
| SMILES | C1[N@@]2C[C@@H](C2)[C@H]2[C@@H]1C[C@@H]1C[N@@]1N2 |
| Gibbs energy | -510.228721 |
| Thermal correction to Energy | 0.216178 |
| Thermal correction to Enthalpy | 0.217122 |
| Thermal correction to Gibbs energy | 0.175272 |
