| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=CC2CCCC(CC2)NC1 |
| Molar mass | 165.15175 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.12314 |
| Number of basis functions | 218 |
| Zero Point Vibrational Energy | 0.30797 |
| InChI | InChI=1/C11H21N/c1-9-7-10-3-2-4-11(6-5-10)12-8-9/h9-12H,2-8H2,1H3/t9-,10-,11+/m0/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -481.704072 |
| Input SMILES | CC1=CC2CCCC(CC2)NC1 |
| Number of orbitals | 218 |
| Number of virtual orbitals | 172 |
| Standard InChI | InChI=1S/C11H21N/c1-9-7-10-3-2-4-11(6-5-10)12-8-9/h9-12H,2-8H2,1H3/t9-,10-,11+/m0/s1 |
| Total Energy | -481.693801 |
| Entropy | 1.548281D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -481.692856 |
| Standard InChI Key | InChIKey=DCTMXMGHAJGSQN-GARJFASQSA-N |
| Final Isomeric SMILES | C[C@@H]1CN[C@@H]2CCC[C@@H](CC2)C1 |
| SMILES | C[C@@H]1CN[C@@H]2CCC[C@H](C1)CC2 |
| Gibbs energy | -481.739018 |
| Thermal correction to Energy | 0.318242 |
| Thermal correction to Enthalpy | 0.319186 |
| Thermal correction to Gibbs energy | 0.273025 |
