| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CC2=CCC(C)=CC2(N)C1 |
| Molar mass | 163.1361 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.14246 |
| Number of basis functions | 214 |
| Zero Point Vibrational Energy | 0.278858 |
| InChI | InChI=1/C11H21N/c1-8-3-4-10-5-9(2)7-11(10,12)6-8/h8-10H,3-7,12H2,1-2H3/t8-,9+,10+,11+/m1/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -480.587313 |
| Input SMILES | CC1CC2=CCC(C)=CC2(N)C1 |
| Number of orbitals | 214 |
| Number of virtual orbitals | 169 |
| Standard InChI | InChI=1S/C11H21N/c1-8-3-4-10-5-9(2)7-11(10,12)6-8/h8-10H,3-7,12H2,1-2H3/t8-,9+,10+,11+/m1/s1 |
| Total Energy | -480.576161 |
| Entropy | 1.650411D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -480.575217 |
| Standard InChI Key | InChIKey=XWDPJKNFSNKYBG-RCWTZXSCSA-N |
| Final Isomeric SMILES | C[C@@H]1CC[C@H]2C[C@H](C)C[C@@]2(N)C1 |
| SMILES | C[C@@H]1CC[C@@H]2[C@@](C1)(N)C[C@H](C2)C |
| Gibbs energy | -480.624424 |
| Thermal correction to Energy | 0.29001 |
| Thermal correction to Enthalpy | 0.290954 |
| Thermal correction to Gibbs energy | 0.241747 |
