| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CCN=CNCC#CC1N |
| Molar mass | 165.1266 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.55607 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.255862 |
| InChI | InChI=1/C9H21N3/c1-8-4-6-12-7-11-5-2-3-9(8)10/h8-9,11-12H,2-7,10H2,1H3/t8-,9+/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -512.530572 |
| Input SMILES | CC1CCN=CNCC#CC1N |
| Number of orbitals | 210 |
| Number of virtual orbitals | 165 |
| Standard InChI | InChI=1S/C9H21N3/c1-8-4-6-12-7-11-5-2-3-9(8)10/h8-9,11-12H,2-7,10H2,1H3/t8-,9+/m0/s1 |
| Total Energy | -512.519393 |
| Entropy | 1.622740D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -512.518449 |
| Standard InChI Key | InChIKey=AMMBGLJKRCXENC-DTWKUNHWSA-N |
| Final Isomeric SMILES | C[C@H]1CCNCNCCC[C@H]1N |
| SMILES | N[C@@H]1CCCNCNCC[C@@H]1C |
| Gibbs energy | -512.566831 |
| Thermal correction to Energy | 0.267041 |
| Thermal correction to Enthalpy | 0.267985 |
| Thermal correction to Gibbs energy | 0.219603 |
