| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=CCC2=CCCN3CC3C12 |
| Molar mass | 161.12045 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.70545 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.255761 |
| InChI | InChI=1/C11H19N/c1-8-4-5-9-3-2-6-12-7-10(12)11(8)9/h8-11H,2-7H2,1H3/t8-,9-,10+,11+,12+/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -479.392025 |
| Input SMILES | CC1=CCC2=CCCN3CC3C12 |
| Number of orbitals | 210 |
| Number of virtual orbitals | 166 |
| Standard InChI | InChI=1S/C11H19N/c1-8-4-5-9-3-2-6-12-7-10(12)11(8)9/h8-11H,2-7H2,1H3/t8-,9-,10+,11+,12+/m1/s1 |
| Total Energy | -479.382348 |
| Entropy | 1.526480D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -479.381404 |
| Standard InChI Key | InChIKey=VYIWOSRSZCYRKI-GCHJQGSQSA-N |
| Final Isomeric SMILES | C[C@@H]1CC[C@H]2CCCN3C[C@H]3[C@@H]12 |
| SMILES | C[C@@H]1CC[C@@H]2[C@H]1[C@@H]1C[N@@]1CCC2 |
| Gibbs energy | -479.426916 |
| Thermal correction to Energy | 0.265438 |
| Thermal correction to Enthalpy | 0.266383 |
| Thermal correction to Gibbs energy | 0.220871 |
