| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CC2=CCC(C#C)C2(N)C1 |
| Molar mass | 161.12045 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.96858 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.253299 |
| InChI | InChI=1/C11H21N/c1-3-9-4-5-10-6-8(2)7-11(9,10)12/h8-10H,3-7,12H2,1-2H3/t8-,9+,10-,11+/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -479.383666 |
| Input SMILES | CC1CC2=CCC(C#C)C2(N)C1 |
| Number of orbitals | 210 |
| Number of virtual orbitals | 166 |
| Standard InChI | InChI=1S/C11H21N/c1-3-9-4-5-10-6-8(2)7-11(9,10)12/h8-10H,3-7,12H2,1-2H3/t8-,9+,10-,11+/m0/s1 |
| Total Energy | -479.372897 |
| Entropy | 1.603824D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -479.371952 |
| Standard InChI Key | InChIKey=GQVLSWDVBMSQOM-ZRUFSTJUSA-N |
| Final Isomeric SMILES | CC[C@@H]1CC[C@H]2C[C@H](C)C[C@@]12N |
| SMILES | CC[C@@H]1CC[C@@H]2[C@@]1(N)C[C@H](C2)C |
| Gibbs energy | -479.41977 |
| Thermal correction to Energy | 0.264068 |
| Thermal correction to Enthalpy | 0.265012 |
| Thermal correction to Gibbs energy | 0.217194 |
