| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(CCN)CNCC=CC1N |
| Molar mass | 169.1579 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.71905 |
| Number of basis functions | 218 |
| Zero Point Vibrational Energy | 0.305754 |
| InChI | InChI=1/C9H21N3/c1-9(4-5-10)7-12-6-2-3-8(9)11/h8,12H,2-7,10-11H2,1H3/t8-,9-/m1/s1 |
| Number of occupied orbitals | 47 |
| Energy at 0K | -514.851878 |
| Input SMILES | CC1(CCN)CNCC=CC1N |
| Number of orbitals | 218 |
| Number of virtual orbitals | 171 |
| Standard InChI | InChI=1S/C9H21N3/c1-9(4-5-10)7-12-6-2-3-8(9)11/h8,12H,2-7,10-11H2,1H3/t8-,9-/m1/s1 |
| Total Energy | -514.839548 |
| Entropy | 1.718766D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -514.838604 |
| Standard InChI Key | InChIKey=GFHYAQQLGJVPPS-RKDXNWHRSA-N |
| Final Isomeric SMILES | C[C@@]1(CCN)CNCCC[C@H]1N |
| SMILES | NCC[C@]1(C)CNCCC[C@H]1N |
| Gibbs energy | -514.889849 |
| Thermal correction to Energy | 0.318084 |
| Thermal correction to Enthalpy | 0.319028 |
| Thermal correction to Gibbs energy | 0.267783 |
