| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=C1C=CC2NC3C=CCC3=C12 |
| Molar mass | 157.08915 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.51876 |
| Number of basis functions | 202 |
| Zero Point Vibrational Energy | 0.206864 |
| InChI | InChI=1/C11H19N/c1-7-5-6-10-11(7)8-3-2-4-9(8)12-10/h7-12H,2-6H2,1H3/t7-,8+,9-,10+,11+/m0/s1 |
| Number of occupied orbitals | 42 |
| Energy at 0K | -477.097931 |
| Input SMILES | C=C1C=CC2NC3C=CCC3=C12 |
| Number of orbitals | 202 |
| Number of virtual orbitals | 160 |
| Standard InChI | InChI=1S/C11H19N/c1-7-5-6-10-11(7)8-3-2-4-9(8)12-10/h7-12H,2-6H2,1H3/t7-,8+,9-,10+,11+/m0/s1 |
| Total Energy | -477.089495 |
| Entropy | 1.448130D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -477.088551 |
| Standard InChI Key | InChIKey=WOLYIVNLBNQJNL-OGBGREFGSA-N |
| Final Isomeric SMILES | C[C@H]1CC[C@H]2N[C@H]3CCC[C@H]3[C@@H]12 |
| SMILES | C[C@H]1CC[C@@H]2[C@H]1[C@@H]1CCC[C@@H]1N2 |
| Gibbs energy | -477.131727 |
| Thermal correction to Energy | 0.215299 |
| Thermal correction to Enthalpy | 0.216244 |
| Thermal correction to Gibbs energy | 0.173068 |
