| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CCN(C(=N)CC#C)C1=N |
| Molar mass | 163.11095 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.87715 |
| Number of basis functions | 206 |
| Zero Point Vibrational Energy | 0.228402 |
| InChI | InChI=1/C9H21N3/c1-3-4-8(10)12-6-5-7(2)9(12)11/h7-9H,3-6,10-11H2,1-2H3/t7-,8-,9-/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -511.424709 |
| Input SMILES | CC1CCN(C(=N)CC#C)C1=N |
| Number of orbitals | 206 |
| Number of virtual orbitals | 162 |
| Standard InChI | InChI=1S/C9H21N3/c1-3-4-8(10)12-6-5-7(2)9(12)11/h7-9H,3-6,10-11H2,1-2H3/t7-,8-,9-/m0/s1 |
| Total Energy | -511.413443 |
| Entropy | 1.675968D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -511.412498 |
| Standard InChI Key | InChIKey=BHYJFJQQSPDLOO-CIUDSAMLSA-N |
| Final Isomeric SMILES | CCC[C@@H](N)N1CC[C@H](C)[C@H]1N |
| SMILES | CCC[C@H](N1CC[C@@H]([C@H]1N)C)N |
| Gibbs energy | -511.462467 |
| Thermal correction to Energy | 0.239668 |
| Thermal correction to Enthalpy | 0.240613 |
| Thermal correction to Gibbs energy | 0.190644 |
