| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C1C2CN1C1CC3(C=CC=C3)C21 |
| Molar mass | 159.1048 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.88339 |
| Number of basis functions | 206 |
| Zero Point Vibrational Energy | 0.233151 |
| InChI | InChI=1/C11H17N/c1-2-4-11(3-1)5-9-10(11)8-6-12(9)7-8/h8-10H,1-7H2/t9-,10-/m0/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -478.188353 |
| Input SMILES | C1C2CN1C1CC3(C=CC=C3)C21 |
| Number of orbitals | 206 |
| Number of virtual orbitals | 163 |
| Standard InChI | InChI=1S/C11H17N/c1-2-4-11(3-1)5-9-10(11)8-6-12(9)7-8/h8-10H,1-7H2/t9-,10-/m0/s1 |
| Total Energy | -478.180485 |
| Entropy | 1.405467D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -478.17954 |
| Standard InChI Key | InChIKey=YQLDBPMYKIPPKV-UWVGGRQHSA-N |
| Final Isomeric SMILES | C1CCC2(C1)C[C@H]3[C@@H]2C4CN3C4 |
| SMILES | C1CCC2(C1)C[C@H]1[C@@H]2[C@@H]2C[N@]1C2 |
| Gibbs energy | -478.221444 |
| Thermal correction to Energy | 0.24102 |
| Thermal correction to Enthalpy | 0.241964 |
| Thermal correction to Gibbs energy | 0.20006 |
