| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C1C2CN1CC13CC(C=C1)C=C23 |
| Molar mass | 159.1048 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.66353 |
| Number of basis functions | 206 |
| Zero Point Vibrational Energy | 0.233833 |
| InChI | InChI=1/C11H17N/c1-2-11-4-8(1)3-10(11)9-5-12(6-9)7-11/h8-10H,1-7H2/t8-,10+,11-/m0/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -478.202186 |
| Input SMILES | C1C2CN1CC13CC(C=C1)C=C23 |
| Number of orbitals | 206 |
| Number of virtual orbitals | 163 |
| Standard InChI | InChI=1S/C11H17N/c1-2-11-4-8(1)3-10(11)9-5-12(6-9)7-11/h8-10H,1-7H2/t8-,10+,11-/m0/s1 |
| Total Energy | -478.194758 |
| Entropy | 1.361362D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -478.193814 |
| Standard InChI Key | InChIKey=CEDBQBLKUCPGLF-GDPRMGEGSA-N |
| Final Isomeric SMILES | C1C[C@@]23C[C@@H]1C[C@@H]2C4CN(C4)C3 |
| SMILES | C1C[C@]23C[C@@H]1C[C@@H]3[C@H]1C[N@@](C2)C1 |
| Gibbs energy | -478.234403 |
| Thermal correction to Energy | 0.241261 |
| Thermal correction to Enthalpy | 0.242205 |
| Thermal correction to Gibbs energy | 0.201616 |
