| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C2NN=CC22CN1CCC2 |
| Molar mass | 165.1266 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.97375 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.259452 |
| InChI | InChI=1/C9H17N3/c1-7-8-9(5-10-11-8)3-2-4-12(7)6-9/h7-8,10-11H,2-6H2,1H3/t7-,8+,9-/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -512.571565 |
| Input SMILES | CC1C2NN=CC22CN1CCC2 |
| Number of orbitals | 210 |
| Number of virtual orbitals | 165 |
| Standard InChI | InChI=1S/C9H17N3/c1-7-8-9(5-10-11-8)3-2-4-12(7)6-9/h7-8,10-11H,2-6H2,1H3/t7-,8+,9-/m0/s1 |
| Total Energy | -512.562823 |
| Entropy | 1.446755D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -512.561879 |
| Standard InChI Key | InChIKey=JKJMMIDLJIMUBO-YIZRAAEISA-N |
| Final Isomeric SMILES | C[C@H]1[C@H]2NNC[C@]23CCC[N@]1C3 |
| SMILES | C[C@@H]1[N@]2CCC[C@@]3([C@@H]1NNC3)C2 |
| Gibbs energy | -512.605014 |
| Thermal correction to Energy | 0.268194 |
| Thermal correction to Enthalpy | 0.269138 |
| Thermal correction to Gibbs energy | 0.226002 |
