| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1NCC2CC2CC=CC=C1 |
| Molar mass | 163.1361 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.90899 |
| Number of basis functions | 214 |
| Zero Point Vibrational Energy | 0.280136 |
| InChI | InChI=1/C11H21N/c1-9-5-3-2-4-6-10-7-11(10)8-12-9/h9-12H,2-8H2,1H3/t9-,10-,11-/m1/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -480.525835 |
| Input SMILES | CC1NCC2CC2CC=CC=C1 |
| Number of orbitals | 214 |
| Number of virtual orbitals | 169 |
| Standard InChI | InChI=1S/C11H21N/c1-9-5-3-2-4-6-10-7-11(10)8-12-9/h9-12H,2-8H2,1H3/t9-,10-,11-/m1/s1 |
| Total Energy | -480.515285 |
| Entropy | 1.580413D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -480.514341 |
| Standard InChI Key | InChIKey=PJXRHDOWZHNNCS-GMTAPVOTSA-N |
| Final Isomeric SMILES | C[C@@H]1CCCCC[C@@H]2C[C@@H]2CN1 |
| SMILES | C[C@@H]1CCCCC[C@H]2[C@@H](CN1)C2 |
| Gibbs energy | -480.561461 |
| Thermal correction to Energy | 0.290685 |
| Thermal correction to Enthalpy | 0.291629 |
| Thermal correction to Gibbs energy | 0.244509 |
