| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C(CN)CN(CC=C)C1=N |
| Molar mass | 165.1266 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.49673 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.252341 |
| InChI | InChI=1/C9H21N3/c1-3-4-12-6-8(5-10)7(2)9(12)11/h7-9H,3-6,10-11H2,1-2H3/t7-,8-,9+/m1/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -512.586777 |
| Input SMILES | CC1=C(CN)CN(CC=C)C1=N |
| Number of orbitals | 210 |
| Number of virtual orbitals | 165 |
| Standard InChI | InChI=1S/C9H21N3/c1-3-4-12-6-8(5-10)7(2)9(12)11/h7-9H,3-6,10-11H2,1-2H3/t7-,8-,9+/m1/s1 |
| Total Energy | -512.574139 |
| Entropy | 1.808620D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -512.573195 |
| Standard InChI Key | InChIKey=SYTGYLMVIHXPOE-HLTSFMKQSA-N |
| Final Isomeric SMILES | CCCN1C[C@@H](CN)[C@@H](C)[C@H]1N |
| SMILES | CCCN1C[C@H]([C@H]([C@H]1N)C)CN |
| Gibbs energy | -512.627119 |
| Thermal correction to Energy | 0.264979 |
| Thermal correction to Enthalpy | 0.265923 |
| Thermal correction to Gibbs energy | 0.211999 |
