| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)OCCOc2cccc(c2)CCNC(=O)CC#N)C(C)(C)C |
| Molar mass | 394.22564 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.90869 |
| Number of basis functions | 495 |
| Zero Point Vibrational Energy | 0.53629 |
| InChI | InChI=1/C24H30N2O3/c1-18-8-9-21(24(2,3)4)22(16-18)29-15-14-28-20-7-5-6-19(17-20)11-13-26-23(27)10-12-25/h5-9,16-17H,10-11,13-15H2,1-4H3,(H,26,27)/f/h26H |
| Number of occupied orbitals | 106 |
| Energy at 0K | -1259.259633 |
| Input SMILES | N#CCC(=O)NCCc1cccc(c1)OCCOc1cc(C)ccc1C(C)(C)C |
| Number of orbitals | 495 |
| Number of virtual orbitals | 389 |
| Standard InChI | InChI=1S/C24H30N2O3/c1-18-8-9-21(24(2,3)4)22(16-18)29-15-14-28-20-7-5-6-19(17-20)11-13-26-23(27)10-12-25/h5-9,16-17H,10-11,13-15H2,1-4H3,(H,26,27) |
| Total Energy | -1259.231289 |
| Entropy | 3.196612D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1259.230345 |
| Standard InChI Key | InChIKey=JHRVWEOXKBUDLK-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([C]([CH]1)OCCO[C]2[CH][CH][CH][C]([CH]2)CCNC(=O)CC#N)C(C)(C)C |
| SMILES | N#CCC(=O)NCC[C]1[CH][CH][CH][C]([CH]1)OCCO[C]1[CH][C]([CH][CH][C]1C(C)(C)C)C |
| Gibbs energy | -1259.325652 |
| Thermal correction to Energy | 0.564634 |
| Thermal correction to Enthalpy | 0.565579 |
| Thermal correction to Gibbs energy | 0.470271 |
