| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc5ccc4C(c2ccc(OCCN1CCC1)cc2)=C(c3ccc(O)cc3)CCOc4c5 |
| Molar mass | 443.20966 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.31548 |
| Number of basis functions | 553 |
| Zero Point Vibrational Energy | 0.554139 |
| InChI | InChI=1/C28H29NO4/c1-31-24-11-12-26-27(19-24)33-17-13-25(20-3-7-22(30)8-4-20)28(26)21-5-9-23(10-6-21)32-18-16-29-14-2-15-29/h3-12,19,30H,2,13-18H2,1H3 |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1430.457557 |
| Input SMILES | COc1ccc2c(c1)OCCC(=C2c1ccc(cc1)OCCN1CCC1)c1ccc(cc1)O |
| Number of orbitals | 553 |
| Number of virtual orbitals | 435 |
| Standard InChI | InChI=1S/C28H29NO4/c1-31-24-11-12-26-27(19-24)33-17-13-25(20-3-7-22(30)8-4-20)28(26)21-5-9-23(10-6-21)32-18-16-29-14-2-15-29/h3-12,19,30H,2,13-18H2,1H3 |
| Total Energy | -1430.430039 |
| Entropy | 3.026295D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1430.429095 |
| Standard InChI Key | InChIKey=GCBFPUAODJOKRS-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]2[C]([CH]1)OCCC(=C2[C]3[CH][CH][C]([CH][CH]3)OCCN4CCC4)[C]5[CH][CH][C](O)[CH][CH]5 |
| SMILES | CO[C]1[CH][CH][C]2[C]([CH]1)OCCC(=C2[C]1[CH][CH][C]([CH][CH]1)OCCN1CCC1)[C]1[CH][CH][C]([CH][CH]1)O |
| Gibbs energy | -1430.519324 |
| Thermal correction to Energy | 0.581656 |
| Thermal correction to Enthalpy | 0.5826 |
| Thermal correction to Gibbs energy | 0.492371 |
