| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=CC2CC=CCCC2(N)C1 |
| Molar mass | 163.1361 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.66191 |
| Number of basis functions | 214 |
| Zero Point Vibrational Energy | 0.280468 |
| InChI | InChI=1/C11H21N/c1-9-7-10-5-3-2-4-6-11(10,12)8-9/h9-10H,2-8,12H2,1H3/t9-,10-,11+/m1/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -480.569465 |
| Input SMILES | CC1=CC2CC=CCCC2(N)C1 |
| Number of orbitals | 214 |
| Number of virtual orbitals | 169 |
| Standard InChI | InChI=1S/C11H21N/c1-9-7-10-5-3-2-4-6-11(10,12)8-9/h9-10H,2-8,12H2,1H3/t9-,10-,11+/m1/s1 |
| Total Energy | -480.558946 |
| Entropy | 1.569143D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -480.558002 |
| Standard InChI Key | InChIKey=MQFNENIUNMEGMI-MXWKQRLJSA-N |
| Final Isomeric SMILES | C[C@@H]1C[C@H]2CCCCC[C@]2(N)C1 |
| SMILES | C[C@@H]1C[C@@H]2[C@](C1)(N)CCCCC2 |
| Gibbs energy | -480.604786 |
| Thermal correction to Energy | 0.290986 |
| Thermal correction to Enthalpy | 0.291931 |
| Thermal correction to Gibbs energy | 0.245147 |
