| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CCNC(=N)CCCC1N |
| Molar mass | 169.1579 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.70056 |
| Number of basis functions | 218 |
| Zero Point Vibrational Energy | 0.307089 |
| InChI | InChI=1/C9H21N3/c1-7-5-6-12-9(11)4-2-3-8(7)10/h7-9,12H,2-6,10-11H2,1H3/t7-,8+,9-/m1/s1 |
| Number of occupied orbitals | 47 |
| Energy at 0K | -514.874313 |
| Input SMILES | CC1CCNC(=N)CCCC1N |
| Number of orbitals | 218 |
| Number of virtual orbitals | 171 |
| Standard InChI | InChI=1S/C9H21N3/c1-7-5-6-12-9(11)4-2-3-8(7)10/h7-9,12H,2-6,10-11H2,1H3/t7-,8+,9-/m1/s1 |
| Total Energy | -514.862827 |
| Entropy | 1.634144D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -514.861882 |
| Standard InChI Key | InChIKey=FHMADJXVYAPBLE-HRDYMLBCSA-N |
| Final Isomeric SMILES | C[C@@H]1CCN[C@@H](N)CCC[C@@H]1N |
| SMILES | N[C@H]1CCC[C@@H]([C@@H](CCN1)C)N |
| Gibbs energy | -514.910604 |
| Thermal correction to Energy | 0.318576 |
| Thermal correction to Enthalpy | 0.31952 |
| Thermal correction to Gibbs energy | 0.270799 |
