| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC12CC1CC(C)(N)CC(=C)C2 |
| Molar mass | 165.15175 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.34763 |
| Number of basis functions | 218 |
| Zero Point Vibrational Energy | 0.303163 |
| InChI | InChI=1/C11H21N/c1-8-4-10(2)6-9(10)7-11(3,12)5-8/h8-9H,4-7,12H2,1-3H3/t8-,9-,10-,11-/m0/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -481.706113 |
| Input SMILES | CC12CC1CC(C)(N)CC(=C)C2 |
| Number of orbitals | 218 |
| Number of virtual orbitals | 172 |
| Standard InChI | InChI=1S/C11H21N/c1-8-4-10(2)6-9(10)7-11(3,12)5-8/h8-9H,4-7,12H2,1-3H3/t8-,9-,10-,11-/m0/s1 |
| Total Energy | -481.694808 |
| Entropy | 1.608318D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -481.693864 |
| Standard InChI Key | InChIKey=YTWKFHTWXDARGO-NAKRPEOUSA-N |
| Final Isomeric SMILES | C[C@@H]1C[C@](C)(N)C[C@@H]2C[C@]2(C)C1 |
| SMILES | C[C@@H]1C[C@](C)(N)C[C@H]2[C@](C1)(C)C2 |
| Gibbs energy | -481.741816 |
| Thermal correction to Energy | 0.314468 |
| Thermal correction to Enthalpy | 0.315412 |
| Thermal correction to Gibbs energy | 0.26746 |
