| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CNCC2C3CC3(N)CC12 |
| Molar mass | 166.147 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 15.68969 |
| Number of basis functions | 216 |
| Zero Point Vibrational Energy | 0.295038 |
| InChI | InChI=1/C10H18N2/c1-6-4-12-5-8-7(6)2-10(11)3-9(8)10/h6-9,12H,2-5,11H2,1H3/t6-,7-,8-,9-,10+/m0/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -497.715079 |
| Input SMILES | CC1CNCC2C3CC3(N)CC12 |
| Number of orbitals | 216 |
| Number of virtual orbitals | 170 |
| Standard InChI | InChI=1S/C10H18N2/c1-6-4-12-5-8-7(6)2-10(11)3-9(8)10/h6-9,12H,2-5,11H2,1H3/t6-,7-,8-,9-,10+/m0/s1 |
| Total Energy | -497.704789 |
| Entropy | 1.552071D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -497.703845 |
| Standard InChI Key | InChIKey=FPUMUPNBHXECTM-BQHMLIOBSA-N |
| Final Isomeric SMILES | C[C@H]1CNC[C@H]2[C@H]1C[C@@]3(N)C[C@@H]23 |
| SMILES | C[C@H]1CNC[C@H]2[C@H]1C[C@@]1([C@H]2C1)N |
| Gibbs energy | -497.75012 |
| Thermal correction to Energy | 0.305329 |
| Thermal correction to Enthalpy | 0.306273 |
| Thermal correction to Gibbs energy | 0.259997 |
