| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC1=NN=CCC=CC1C#C |
| Molar mass | 160.10005 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.15606 |
| Number of basis functions | 204 |
| Zero Point Vibrational Energy | 0.214494 |
| InChI | InChI=1/C10H22N2/c1-3-9-7-5-6-8-11-12-10(9)4-2/h9-12H,3-8H2,1-2H3/t9-,10-/m1/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -494.203273 |
| Input SMILES | CCC1=NN=CCC=CC1C#C |
| Number of orbitals | 204 |
| Number of virtual orbitals | 161 |
| Standard InChI | InChI=1S/C10H22N2/c1-3-9-7-5-6-8-11-12-10(9)4-2/h9-12H,3-8H2,1-2H3/t9-,10-/m1/s1 |
| Total Energy | -494.192604 |
| Entropy | 1.603857D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -494.19166 |
| Standard InChI Key | InChIKey=PZCYEOYBFPPVMQ-NXEZZACHSA-N |
| Final Isomeric SMILES | CC[C@@H]1CCCCNN[C@@H]1CC |
| SMILES | CC[C@H]1NNCCCC[C@H]1CC |
| Gibbs energy | -494.239479 |
| Thermal correction to Energy | 0.225163 |
| Thermal correction to Enthalpy | 0.226107 |
| Thermal correction to Gibbs energy | 0.178288 |
