| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C(C)N1N=C1CCNCC1 |
| Molar mass | 167.14225 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.96695 |
| Number of basis functions | 214 |
| Zero Point Vibrational Energy | 0.27841 |
| InChI | InChI=1/C9H19N3/c1-7-8(2)12(7)11-9-3-5-10-6-4-9/h7-11H,3-6H2,1-2H3/t7-,8+,12? |
| Number of occupied orbitals | 46 |
| Energy at 0K | -513.695729 |
| Input SMILES | CC1C(C)N1N=C1CCNCC1 |
| Number of orbitals | 214 |
| Number of virtual orbitals | 168 |
| Standard InChI | InChI=1S/C9H19N3/c1-7-8(2)12(7)11-9-3-5-10-6-4-9/h7-11H,3-6H2,1-2H3/t7-,8+,12? |
| Total Energy | -513.684031 |
| Entropy | 1.722187D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -513.683087 |
| Standard InChI Key | InChIKey=KPAOSXQFHBPDRN-ITGSWZIZSA-N |
| Final Isomeric SMILES | C[C@H]1[C@@H](C)N1NC2CCNCC2 |
| SMILES | C[C@@H]1N([C@@H]1C)NC1CCNCC1 |
| Gibbs energy | -513.734434 |
| Thermal correction to Energy | 0.290107 |
| Thermal correction to Enthalpy | 0.291051 |
| Thermal correction to Gibbs energy | 0.239705 |
