| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CNCC2(CC3CC3N2)C1 |
| Molar mass | 166.147 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 15.2075 |
| Number of basis functions | 216 |
| Zero Point Vibrational Energy | 0.294663 |
| InChI | InChI=1/C10H18N2/c1-7-3-10(6-11-5-7)4-8-2-9(8)12-10/h7-9,11-12H,2-6H2,1H3/t7-,8-,9-,10-/m1/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -497.714706 |
| Input SMILES | CC1CNCC2(CC3CC3N2)C1 |
| Number of orbitals | 216 |
| Number of virtual orbitals | 170 |
| Standard InChI | InChI=1S/C10H18N2/c1-7-3-10(6-11-5-7)4-8-2-9(8)12-10/h7-9,11-12H,2-6H2,1H3/t7-,8-,9-,10-/m1/s1 |
| Total Energy | -497.704623 |
| Entropy | 1.558712D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -497.703679 |
| Standard InChI Key | InChIKey=YMZABSNWYZJXCZ-ZYUZMQFOSA-N |
| Final Isomeric SMILES | C[C@H]1CNC[C@@]2(C1)C[C@H]3C[C@H]3N2 |
| SMILES | C[C@H]1CNC[C@]2(C1)N[C@H]1[C@@H](C2)C1 |
| Gibbs energy | -497.750152 |
| Thermal correction to Energy | 0.304747 |
| Thermal correction to Enthalpy | 0.305691 |
| Thermal correction to Gibbs energy | 0.259218 |
