| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC1NN=CC(CC=C1)C=C |
| Molar mass | 164.13135 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.39388 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.266166 |
| InChI | InChI=1/C10H22N2/c1-3-9-6-5-7-10(4-2)12-11-8-9/h9-12H,3-8H2,1-2H3/t9-,10-/m1/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -496.514155 |
| Input SMILES | CCC1NN=CC(CC=C1)C=C |
| Number of orbitals | 212 |
| Number of virtual orbitals | 167 |
| Standard InChI | InChI=1S/C10H22N2/c1-3-9-6-5-7-10(4-2)12-11-8-9/h9-12H,3-8H2,1-2H3/t9-,10-/m1/s1 |
| Total Energy | -496.502811 |
| Entropy | 1.675029D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -496.501867 |
| Standard InChI Key | InChIKey=FENPTXFVSHXEAU-NXEZZACHSA-N |
| Final Isomeric SMILES | CC[C@@H]1CCC[C@@H](CC)NNC1 |
| SMILES | CC[C@@H]1CCC[C@H](NNC1)CC |
| Gibbs energy | -496.551808 |
| Thermal correction to Energy | 0.277511 |
| Thermal correction to Enthalpy | 0.278455 |
| Thermal correction to Gibbs energy | 0.228514 |
