| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C1C2CN1CC1(C=CC=C1)C=C2 |
| Molar mass | 159.1048 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.93128 |
| Number of basis functions | 206 |
| Zero Point Vibrational Energy | 0.232099 |
| InChI | InChI=1/C11H19N/c1-2-5-11(4-1)6-3-10-7-12(8-10)9-11/h10H,1-9H2 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -478.210746 |
| Input SMILES | C1C2CN1CC1(C=CC=C1)C=C2 |
| Number of orbitals | 206 |
| Number of virtual orbitals | 163 |
| Standard InChI | InChI=1S/C11H19N/c1-2-5-11(4-1)6-3-10-7-12(8-10)9-11/h10H,1-9H2 |
| Total Energy | -478.202182 |
| Entropy | 1.451484D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -478.201238 |
| Standard InChI Key | InChIKey=VWRYHCMERRJBKM-UHFFFAOYSA-N |
| Final Isomeric SMILES | C1CCC2(C1)CCC3CN(C3)C2 |
| SMILES | C1CCC2(C1)CC[C@H]1C[N@@](C2)C1 |
| Gibbs energy | -478.244514 |
| Thermal correction to Energy | 0.240663 |
| Thermal correction to Enthalpy | 0.241608 |
| Thermal correction to Gibbs energy | 0.198331 |
