| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(C)C=CC2C3C2C2NC3C12 |
| Molar mass | 161.12045 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.74137 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.257337 |
| InChI | InChI=1/C11H17N/c1-11(2)4-3-5-6-7(5)10-8(11)9(6)12-10/h5-10,12H,3-4H2,1-2H3/t5-,6+,7-,8+,9-,10+ |
| Number of occupied orbitals | 44 |
| Energy at 0K | -479.339922 |
| Input SMILES | CC1(C)C=CC2C3C2C2NC3C12 |
| Number of orbitals | 210 |
| Number of virtual orbitals | 166 |
| Standard InChI | InChI=1S/C11H17N/c1-11(2)4-3-5-6-7(5)10-8(11)9(6)12-10/h5-10,12H,3-4H2,1-2H3/t5-,6+,7-,8+,9-,10+ |
| Total Energy | -479.331096 |
| Entropy | 1.458964D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -479.330152 |
| Standard InChI Key | InChIKey=MLYKBTPUUPGFDS-VNQPEFDQSA-N |
| Final Isomeric SMILES | CC1(C)CCC2[C@H]3[C@@H]4N[C@H]([C@@H]23)C14 |
| SMILES | CC1(C)CC[C@H]2[C@H]3[C@H]4[C@@H]1[C@H](N4)[C@@H]23 |
| Gibbs energy | -479.373651 |
| Thermal correction to Energy | 0.266163 |
| Thermal correction to Enthalpy | 0.267107 |
| Thermal correction to Gibbs energy | 0.223608 |
