| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CN(C)C2C(CC12)C1CC1 |
| Molar mass | 165.15175 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.81621 |
| Number of basis functions | 218 |
| Zero Point Vibrational Energy | 0.303788 |
| InChI | InChI=1/C11H19N/c1-7-6-12(2)11-9(7)5-10(11)8-3-4-8/h7-11H,3-6H2,1-2H3/t7-,9-,10-,11+/m0/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -481.684281 |
| Input SMILES | CC1CN(C)C2C(CC12)C1CC1 |
| Number of orbitals | 218 |
| Number of virtual orbitals | 172 |
| Standard InChI | InChI=1S/C11H19N/c1-7-6-12(2)11-9(7)5-10(11)8-3-4-8/h7-11H,3-6H2,1-2H3/t7-,9-,10-,11+/m0/s1 |
| Total Energy | -481.673092 |
| Entropy | 1.661379D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -481.672148 |
| Standard InChI Key | InChIKey=VZFXLLJHPWITMH-DMLMCSCLSA-N |
| Final Isomeric SMILES | C[C@H]1CN(C)[C@@H]2[C@H]1C[C@H]2C3CC3 |
| SMILES | C[C@H]1CN([C@@H]2[C@H]1C[C@H]2C1CC1)C |
| Gibbs energy | -481.721682 |
| Thermal correction to Energy | 0.314977 |
| Thermal correction to Enthalpy | 0.315921 |
| Thermal correction to Gibbs energy | 0.266387 |
