| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CCN1N1CC=CCC1=N |
| Molar mass | 165.1266 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.95579 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.254335 |
| InChI | InChI=1/C9H19N3/c1-8-5-7-11(8)12-6-3-2-4-9(12)10/h8-9H,2-7,10H2,1H3/t8-,9-/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -512.544603 |
| Input SMILES | CC1CCN1N1CC=CCC1=N |
| Number of orbitals | 210 |
| Number of virtual orbitals | 165 |
| Standard InChI | InChI=1S/C9H19N3/c1-8-5-7-11(8)12-6-3-2-4-9(12)10/h8-9H,2-7,10H2,1H3/t8-,9-/m0/s1 |
| Total Energy | -512.53368 |
| Entropy | 1.656884D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -512.532736 |
| Standard InChI Key | InChIKey=KFJFZMIALAIAJA-IUCAKERBSA-N |
| Final Isomeric SMILES | C[C@H]1CCN1N2CCCC[C@H]2N |
| SMILES | N[C@@H]1CCCC[N@]1[N@]1CC[C@@H]1C |
| Gibbs energy | -512.582136 |
| Thermal correction to Energy | 0.265258 |
| Thermal correction to Enthalpy | 0.266202 |
| Thermal correction to Gibbs energy | 0.216803 |
