| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(CCC2CCC(N)C12)C=C |
| Molar mass | 165.15175 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.74546 |
| Number of basis functions | 218 |
| Zero Point Vibrational Energy | 0.305473 |
| InChI | InChI=1/C11H21N/c1-3-11(2)7-6-8-4-5-9(12)10(8)11/h8-10H,3-7,12H2,1-2H3/t8-,9-,10+,11-/m1/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -481.717847 |
| Input SMILES | CC1(CCC2CCC(N)C12)C=C |
| Number of orbitals | 218 |
| Number of virtual orbitals | 172 |
| Standard InChI | InChI=1S/C11H21N/c1-3-11(2)7-6-8-4-5-9(12)10(8)11/h8-10H,3-7,12H2,1-2H3/t8-,9-,10+,11-/m1/s1 |
| Total Energy | -481.706858 |
| Entropy | 1.611907D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -481.705914 |
| Standard InChI Key | InChIKey=NGLIWGXVDKVWGX-CHWFTXMASA-N |
| Final Isomeric SMILES | CC[C@]1(C)CC[C@H]2CC[C@@H](N)[C@@H]12 |
| SMILES | CC[C@]1(C)CC[C@@H]2[C@H]1[C@H](N)CC2 |
| Gibbs energy | -481.753973 |
| Thermal correction to Energy | 0.316462 |
| Thermal correction to Enthalpy | 0.317406 |
| Thermal correction to Gibbs energy | 0.269347 |
