| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(C)C2(C)CCCCCC12N |
| Molar mass | 167.1674 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.87961 |
| Number of basis functions | 222 |
| Zero Point Vibrational Energy | 0.327899 |
| InChI | InChI=1/C11H21N/c1-9(2)10(3)7-5-4-6-8-11(9,10)12/h4-8,12H2,1-3H3/t10-,11-/m1/s1 |
| Number of occupied orbitals | 47 |
| Energy at 0K | -482.855709 |
| Input SMILES | CC1(C)C2(C)CCCCCC12N |
| Number of orbitals | 222 |
| Number of virtual orbitals | 175 |
| Standard InChI | InChI=1S/C11H21N/c1-9(2)10(3)7-5-4-6-8-11(9,10)12/h4-8,12H2,1-3H3/t10-,11-/m1/s1 |
| Total Energy | -482.843379 |
| Entropy | 1.673218D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -482.842434 |
| Standard InChI Key | InChIKey=XEUMHQZAXUFZDA-GHMZBOCLSA-N |
| Final Isomeric SMILES | CC1(C)[C@@]2(C)CCCCC[C@@]12N |
| SMILES | CC1(C)[C@]2([C@]1(C)CCCCC2)N |
| Gibbs energy | -482.892321 |
| Thermal correction to Energy | 0.34023 |
| Thermal correction to Enthalpy | 0.341174 |
| Thermal correction to Gibbs energy | 0.291287 |
