| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1N=CNC1C1(N)CC=CC1 |
| Molar mass | 165.1266 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.28722 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.25621 |
| InChI | InChI=1/C9H19N3/c1-7-8(12-6-11-7)9(10)4-2-3-5-9/h7-8,11-12H,2-6,10H2,1H3/t7-,8-/m1/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -512.590873 |
| Input SMILES | CC1N=CNC1C1(N)CC=CC1 |
| Number of orbitals | 210 |
| Number of virtual orbitals | 165 |
| Standard InChI | InChI=1S/C9H19N3/c1-7-8(12-6-11-7)9(10)4-2-3-5-9/h7-8,11-12H,2-6,10H2,1H3/t7-,8-/m1/s1 |
| Total Energy | -512.580555 |
| Entropy | 1.576354D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -512.579611 |
| Standard InChI Key | InChIKey=ORFHYGXQMCRKNB-HTQZYQBOSA-N |
| Final Isomeric SMILES | C[C@H]1NCN[C@H]1C2(N)CCCC2 |
| SMILES | C[C@H]1NCN[C@H]1C1(N)CCCC1 |
| Gibbs energy | -512.62661 |
| Thermal correction to Energy | 0.266528 |
| Thermal correction to Enthalpy | 0.267472 |
| Thermal correction to Gibbs energy | 0.220473 |
