| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CCCC2C3CC3C=NN12 |
| Molar mass | 164.13135 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.45891 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.269383 |
| InChI | InChI=1/C10H18N2/c1-7-3-2-4-10-9-5-8(9)6-11-12(7)10/h7-11H,2-6H2,1H3/t7-,8-,9-,10+/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -496.554921 |
| Input SMILES | CC1CCCC2C3CC3C=NN12 |
| Number of orbitals | 212 |
| Number of virtual orbitals | 167 |
| Standard InChI | InChI=1S/C10H18N2/c1-7-3-2-4-10-9-5-8(9)6-11-12(7)10/h7-11H,2-6H2,1H3/t7-,8-,9-,10+/m0/s1 |
| Total Energy | -496.545429 |
| Entropy | 1.508502D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -496.544485 |
| Standard InChI Key | InChIKey=SHJOZDFFZBSEIQ-AATLWQCWSA-N |
| Final Isomeric SMILES | C[C@H]1CCC[C@@H]2[C@H]3C[C@H]3CNN12 |
| SMILES | C[C@H]1CCC[C@H]2[N@]1NC[C@H]1[C@@H]2C1 |
| Gibbs energy | -496.589461 |
| Thermal correction to Energy | 0.278876 |
| Thermal correction to Enthalpy | 0.27982 |
| Thermal correction to Gibbs energy | 0.234843 |
