| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CCN(C=N)C(C#C)C1N |
| Molar mass | 165.1266 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.59906 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.254272 |
| InChI | InChI=1/C9H21N3/c1-3-8-9(11)7(2)4-5-12(8)6-10/h7-9H,3-6,10-11H2,1-2H3/t7-,8-,9-/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -512.551288 |
| Input SMILES | CC1CCN(C=N)C(C#C)C1N |
| Number of orbitals | 210 |
| Number of virtual orbitals | 165 |
| Standard InChI | InChI=1S/C9H21N3/c1-3-8-9(11)7(2)4-5-12(8)6-10/h7-9H,3-6,10-11H2,1-2H3/t7-,8-,9-/m0/s1 |
| Total Energy | -512.539802 |
| Entropy | 1.653530D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -512.538858 |
| Standard InChI Key | InChIKey=FAKVAFUMLAIXHR-CIUDSAMLSA-N |
| Final Isomeric SMILES | CC[C@H]1[C@@H](N)[C@@H](C)CCN1CN |
| SMILES | CC[C@H]1[C@@H](N)[C@@H](C)CCN1CN |
| Gibbs energy | -512.588158 |
| Thermal correction to Energy | 0.265758 |
| Thermal correction to Enthalpy | 0.266702 |
| Thermal correction to Gibbs energy | 0.217402 |
