| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C1C2CN1C1C3C=CC1C3C=C2 |
| Molar mass | 159.1048 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.6102 |
| Number of basis functions | 206 |
| Zero Point Vibrational Energy | 0.233744 |
| InChI | InChI=1/C11H17N/c1-2-8-9-3-4-10(8)11(9)12-5-7(1)6-12/h7-11H,1-6H2/t8-,9-,10+,11+ |
| Number of occupied orbitals | 43 |
| Energy at 0K | -478.152194 |
| Input SMILES | C1C2CN1C1C3C=CC1C3C=C2 |
| Number of orbitals | 206 |
| Number of virtual orbitals | 163 |
| Standard InChI | InChI=1S/C11H17N/c1-2-8-9-3-4-10(8)11(9)12-5-7(1)6-12/h7-11H,1-6H2/t8-,9-,10+,11+ |
| Total Energy | -478.144444 |
| Entropy | 1.383431D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -478.143499 |
| Standard InChI Key | InChIKey=GZOBANGKFIHABW-FDNPJPRYSA-N |
| Final Isomeric SMILES | C1CC2[C@H]3CC[C@@H]2C3N4CC1C4 |
| SMILES | C1C[C@@H]2[C@H]3CC[C@@H]2[C@H]3[N@]2C[C@@H]1C2 |
| Gibbs energy | -478.184746 |
| Thermal correction to Energy | 0.241494 |
| Thermal correction to Enthalpy | 0.242438 |
| Thermal correction to Gibbs energy | 0.201192 |
