| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC12CC1CC1CC1CC2(C)N |
| Molar mass | 165.15175 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 15.66792 |
| Number of basis functions | 218 |
| Zero Point Vibrational Energy | 0.304688 |
| InChI | InChI=1/C11H19N/c1-10-6-9(10)4-7-3-8(7)5-11(10,2)12/h7-9H,3-6,12H2,1-2H3/t7-,8+,9-,10+,11+/m1/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -481.679244 |
| Input SMILES | CC12CC1CC1CC1CC2(C)N |
| Number of orbitals | 218 |
| Number of virtual orbitals | 172 |
| Standard InChI | InChI=1S/C11H19N/c1-10-6-9(10)4-7-3-8(7)5-11(10,2)12/h7-9H,3-6,12H2,1-2H3/t7-,8+,9-,10+,11+/m1/s1 |
| Total Energy | -481.668613 |
| Entropy | 1.556733D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -481.667669 |
| Standard InChI Key | InChIKey=JEQUBVWVZDAARG-XXFSISAASA-N |
| Final Isomeric SMILES | C[C@]1(N)C[C@@H]2C[C@@H]2C[C@@H]3C[C@]13C |
| SMILES | C[C@]12C[C@H]1C[C@@H]1[C@H](C[C@]2(C)N)C1 |
| Gibbs energy | -481.714083 |
| Thermal correction to Energy | 0.315319 |
| Thermal correction to Enthalpy | 0.316263 |
| Thermal correction to Gibbs energy | 0.269849 |
