| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CCN1N1C=CC(=C1)C#C |
| Molar mass | 160.10005 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.58598 |
| Number of basis functions | 204 |
| Zero Point Vibrational Energy | 0.215055 |
| InChI | InChI=1/C10H20N2/c1-3-10-5-6-11(8-10)12-7-4-9(12)2/h9-10H,3-8H2,1-2H3/t9-,10+/m0/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -494.20601 |
| Input SMILES | CC1CCN1N1C=CC(=C1)C#C |
| Number of orbitals | 204 |
| Number of virtual orbitals | 161 |
| Standard InChI | InChI=1S/C10H20N2/c1-3-10-5-6-11(8-10)12-7-4-9(12)2/h9-10H,3-8H2,1-2H3/t9-,10+/m0/s1 |
| Total Energy | -494.195659 |
| Entropy | 1.604863D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -494.194714 |
| Standard InChI Key | InChIKey=CGQJUPKDXOOCCQ-VHSXEESVSA-N |
| Final Isomeric SMILES | CC[C@@H]1CCN(C1)N2CC[C@@H]2C |
| SMILES | CC[C@@H]1CC[N@](C1)[N@]1CC[C@@H]1C |
| Gibbs energy | -494.242563 |
| Thermal correction to Energy | 0.225406 |
| Thermal correction to Enthalpy | 0.22635 |
| Thermal correction to Gibbs energy | 0.178502 |
