| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=C1CCCC2C3CC3N3CC123 |
| Molar mass | 161.12045 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.87715 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.256935 |
| InChI | InChI=1/C11H17N/c1-7-3-2-4-9-8-5-10(8)12-6-11(7,9)12/h7-10H,2-6H2,1H3/t7-,8-,9+,10-,11+,12+/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -479.377534 |
| Input SMILES | C=C1CCCC2C3CC3N3CC123 |
| Number of orbitals | 210 |
| Number of virtual orbitals | 166 |
| Standard InChI | InChI=1S/C11H17N/c1-7-3-2-4-9-8-5-10(8)12-6-11(7,9)12/h7-10H,2-6H2,1H3/t7-,8-,9+,10-,11+,12+/m1/s1 |
| Total Energy | -479.368716 |
| Entropy | 1.476069D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -479.367772 |
| Standard InChI Key | InChIKey=HUTCIFLUTVTMMC-ZSOJELSESA-N |
| Final Isomeric SMILES | C[C@@H]1CCC[C@H]2[C@H]3C[C@H]3N4C[C@]124 |
| SMILES | C[C@@H]1CCC[C@@H]2[C@@]31C[N@]3[C@H]1[C@@H]2C1 |
| Gibbs energy | -479.411781 |
| Thermal correction to Energy | 0.265753 |
| Thermal correction to Enthalpy | 0.266697 |
| Thermal correction to Gibbs energy | 0.222688 |
