| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1N=CNCC(C=C)C1CN |
| Molar mass | 167.14225 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.98001 |
| Number of basis functions | 214 |
| Zero Point Vibrational Energy | 0.279815 |
| InChI | InChI=1/C9H21N3/c1-3-8-5-11-6-12-7(2)9(8)4-10/h7-9,11-12H,3-6,10H2,1-2H3/t7-,8-,9+/m1/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -513.714552 |
| Input SMILES | CC1N=CNCC(C=C)C1CN |
| Number of orbitals | 214 |
| Number of virtual orbitals | 168 |
| Standard InChI | InChI=1S/C9H21N3/c1-3-8-5-11-6-12-7(2)9(8)4-10/h7-9,11-12H,3-6,10H2,1-2H3/t7-,8-,9+/m1/s1 |
| Total Energy | -513.702491 |
| Entropy | 1.731444D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -513.701547 |
| Standard InChI Key | InChIKey=WPHRHHRZKISNDT-HLTSFMKQSA-N |
| Final Isomeric SMILES | CC[C@@H]1CNCN[C@H](C)[C@@H]1CN |
| SMILES | CC[C@@H]1CNCN[C@@H]([C@@H]1CN)C |
| Gibbs energy | -513.75317 |
| Thermal correction to Energy | 0.291875 |
| Thermal correction to Enthalpy | 0.29282 |
| Thermal correction to Gibbs energy | 0.241196 |
