| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CC2=C(C)C(C)CC2(N)C1 |
| Molar mass | 165.15175 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.9362 |
| Number of basis functions | 218 |
| Zero Point Vibrational Energy | 0.30304 |
| InChI | InChI=1/C11H21N/c1-7-4-10-9(3)8(2)6-11(10,12)5-7/h7-10H,4-6,12H2,1-3H3/t7-,8-,9+,10+,11+/m0/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -481.740782 |
| Input SMILES | CC1CC2=C(C)C(C)CC2(N)C1 |
| Number of orbitals | 218 |
| Number of virtual orbitals | 172 |
| Standard InChI | InChI=1S/C11H21N/c1-7-4-10-9(3)8(2)6-11(10,12)5-7/h7-10H,4-6,12H2,1-3H3/t7-,8-,9+,10+,11+/m0/s1 |
| Total Energy | -481.728887 |
| Entropy | 1.677578D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -481.727943 |
| Standard InChI Key | InChIKey=RTUYNLKLLDCHQM-FBDQPXRJSA-N |
| Final Isomeric SMILES | C[C@H]1C[C@@H]2[C@H](C)[C@@H](C)C[C@]2(N)C1 |
| SMILES | C[C@H]1C[C@H]2[C@](C1)(N)C[C@@H]([C@H]2C)C |
| Gibbs energy | -481.77796 |
| Thermal correction to Energy | 0.314935 |
| Thermal correction to Enthalpy | 0.315879 |
| Thermal correction to Gibbs energy | 0.265862 |
