| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCOC(=O)c1ccc(cc1)NC(=O)CNc2cccc(c2)C(=O)N3CCC(CC3)C |
| Molar mass | 437.23146 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.6031 |
| Number of basis functions | 542 |
| Zero Point Vibrational Energy | 0.571555 |
| InChI | InChI=1/C25H31N3O4/c1-3-15-32-25(31)19-7-9-21(10-8-19)27-23(29)17-26-22-6-4-5-20(16-22)24(30)28-13-11-18(2)12-14-28/h4-10,16,18,26H,3,11-15,17H2,1-2H3,(H,27,29)/f/h27H |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1427.058989 |
| Input SMILES | CCCOC(=O)c1ccc(cc1)NC(=O)CNc1cccc(c1)C(=O)N1CCC(CC1)C |
| Number of orbitals | 542 |
| Number of virtual orbitals | 425 |
| Standard InChI | InChI=1S/C25H31N3O4/c1-3-15-32-25(31)19-7-9-21(10-8-19)27-23(29)17-26-22-6-4-5-20(16-22)24(30)28-13-11-18(2)12-14-28/h4-10,16,18,26H,3,11-15,17H2,1-2H3,(H,27,29) |
| Total Energy | -1427.029683 |
| Entropy | 3.247090D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1427.028739 |
| Standard InChI Key | InChIKey=AVRAIFJZNBKITQ-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCCOC(=O)[C]1[CH][CH][C]([CH][CH]1)NC(=O)CN[C]2[CH][CH][CH][C]([CH]2)C(=O)N3CCC(C)CC3 |
| SMILES | CCCOC(=O)[C]1[CH][CH][C]([CH][CH]1)NC(=O)CN[C]1[CH][CH][CH][C]([CH]1)C(=O)N1CC[C@H](CC1)C |
| Gibbs energy | -1427.125551 |
| Thermal correction to Energy | 0.60086 |
| Thermal correction to Enthalpy | 0.601804 |
| Thermal correction to Gibbs energy | 0.504993 |
