| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=C1N=CNC2C3CCC2C1N3 |
| Molar mass | 163.11095 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.42897 |
| Number of basis functions | 206 |
| Zero Point Vibrational Energy | 0.234784 |
| InChI | InChI=1/C9H17N3/c1-5-8-6-2-3-7(12-8)9(6)11-4-10-5/h5-12H,2-4H2,1H3/t5-,6+,7+,8+,9-/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -511.441694 |
| Input SMILES | C=C1N=CNC2C3CCC2C1N3 |
| Number of orbitals | 206 |
| Number of virtual orbitals | 162 |
| Standard InChI | InChI=1S/C9H17N3/c1-5-8-6-2-3-7(12-8)9(6)11-4-10-5/h5-12H,2-4H2,1H3/t5-,6+,7+,8+,9-/m1/s1 |
| Total Energy | -511.433247 |
| Entropy | 1.436257D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -511.432303 |
| Standard InChI Key | InChIKey=RDTZQCQTGQQKSA-ZTKNNBQKSA-N |
| Final Isomeric SMILES | C[C@H]1NCN[C@H]2[C@@H]3CC[C@H]2[C@H]1N3 |
| SMILES | C[C@H]1NCN[C@@H]2[C@@H]3[C@H]1N[C@H]2CC3 |
| Gibbs energy | -511.475125 |
| Thermal correction to Energy | 0.243232 |
| Thermal correction to Enthalpy | 0.244176 |
| Thermal correction to Gibbs energy | 0.201353 |
