| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CC(N)(CN)CCCC1N |
| Molar mass | 171.17355 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 15.30655 |
| Number of basis functions | 222 |
| Zero Point Vibrational Energy | 0.330501 |
| InChI | InChI=1/C9H21N3/c1-7-5-9(12,6-10)4-2-3-8(7)11/h7-8H,2-6,10-12H2,1H3/t7-,8+,9+/m0/s1 |
| Number of occupied orbitals | 48 |
| Energy at 0K | -516.025547 |
| Input SMILES | CC1CC(N)(CN)CCCC1N |
| Number of orbitals | 222 |
| Number of virtual orbitals | 174 |
| Standard InChI | InChI=1S/C9H21N3/c1-7-5-9(12,6-10)4-2-3-8(7)11/h7-8H,2-6,10-12H2,1H3/t7-,8+,9+/m0/s1 |
| Total Energy | -516.012853 |
| Entropy | 1.720409D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -516.011909 |
| Standard InChI Key | InChIKey=KGSFLBHHQJNCAL-DJLDLDEBSA-N |
| Final Isomeric SMILES | C[C@H]1C[C@@](N)(CN)CCC[C@H]1N |
| SMILES | NC[C@@]1(N)CCC[C@H]([C@H](C1)C)N |
| Gibbs energy | -516.063203 |
| Thermal correction to Energy | 0.343195 |
| Thermal correction to Enthalpy | 0.344139 |
| Thermal correction to Gibbs energy | 0.292845 |
