| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CCN1N1C=NC(=C1)C#C |
| Molar mass | 161.0953 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.59115 |
| Number of basis functions | 202 |
| Zero Point Vibrational Energy | 0.203127 |
| InChI | InChI=1/C9H19N3/c1-3-9-6-11(7-10-9)12-5-4-8(12)2/h8-10H,3-7H2,1-2H3/t8-,9-/m0/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -510.222911 |
| Input SMILES | CC1CCN1N1C=NC(=C1)C#C |
| Number of orbitals | 202 |
| Number of virtual orbitals | 159 |
| Standard InChI | InChI=1S/C9H19N3/c1-3-9-6-11(7-10-9)12-5-4-8(12)2/h8-10H,3-7H2,1-2H3/t8-,9-/m0/s1 |
| Total Energy | -510.212723 |
| Entropy | 1.595875D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -510.211779 |
| Standard InChI Key | InChIKey=HEQXVUVXIKKISF-IUCAKERBSA-N |
| Final Isomeric SMILES | CC[C@H]1CN(CN1)N2CC[C@@H]2C |
| SMILES | CC[C@@H]1NC[N@](C1)[N@]1CC[C@@H]1C |
| Gibbs energy | -510.25936 |
| Thermal correction to Energy | 0.213315 |
| Thermal correction to Enthalpy | 0.214259 |
| Thermal correction to Gibbs energy | 0.166678 |
