| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1cc2c(cc1OCC)c3c(c4c2CCCC4)CC3=O |
| Molar mass | 310.15689 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.12283 |
| Number of basis functions | 389 |
| Zero Point Vibrational Energy | 0.40648 |
| InChI | InChI=1/C20H22O3/c1-3-22-18-10-14-12-7-5-6-8-13(12)15-9-17(21)20(15)16(14)11-19(18)23-4-2/h10-11H,3-9H2,1-2H3 |
| Number of occupied orbitals | 83 |
| Energy at 0K | -994.335278 |
| Input SMILES | CCOc1cc2c(cc1OCC)c1C(=O)Cc1c1c2CCCC1 |
| Number of orbitals | 389 |
| Number of virtual orbitals | 306 |
| Standard InChI | InChI=1S/C20H22O3/c1-3-22-18-10-14-12-7-5-6-8-13(12)15-9-17(21)20(15)16(14)11-19(18)23-4-2/h10-11H,3-9H2,1-2H3 |
| Total Energy | -994.31546 |
| Entropy | 2.336542D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -994.314515 |
| Standard InChI Key | InChIKey=DNHPTMSCYDZIAU-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][C]2[C]([CH][C]1OCC)C3=C(CCCC3)[C]4CC(=O)[C]24 |
| SMILES | CCO[C]1[CH][C]2[C]3=[C]([C]4[C]([C]2[CH][C]1OCC)C(=O)C4)CCCC3 |
| Gibbs energy | -994.384179 |
| Thermal correction to Energy | 0.426299 |
| Thermal correction to Enthalpy | 0.427243 |
| Thermal correction to Gibbs energy | 0.357579 |
