| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)N1CCC(CC1)NC(=O)CCn2c(=O)ccc(n2)c3ccc(cc3)C(C)C |
| Molar mass | 440.24236 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.48092 |
| Number of basis functions | 544 |
| Zero Point Vibrational Energy | 0.583419 |
| InChI | InChI=1/C24H32N4O4/c1-4-32-24(31)27-14-11-20(12-15-27)25-22(29)13-16-28-23(30)10-9-21(26-28)19-7-5-18(6-8-19)17(2)3/h5-10,17,20H,4,11-16H2,1-3H3,(H,25,29)/f/h25H |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1444.193205 |
| Input SMILES | CCOC(=O)N1CCC(CC1)NC(=O)CCn1nc(ccc1=O)c1ccc(cc1)C(C)C |
| Number of orbitals | 544 |
| Number of virtual orbitals | 426 |
| Standard InChI | InChI=1S/C24H32N4O4/c1-4-32-24(31)27-14-11-20(12-15-27)25-22(29)13-16-28-23(30)10-9-21(26-28)19-7-5-18(6-8-19)17(2)3/h5-10,17,20H,4,11-16H2,1-3H3,(H,25,29) |
| Total Energy | -1444.163244 |
| Entropy | 3.334966D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1444.1623 |
| Standard InChI Key | InChIKey=IQIJRQPENSWOTK-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCOC(=O)N1CCC(CC1)NC(=O)CCN2N=C(C=CC2=O)[C]3[CH][CH][C]([CH][CH]3)C(C)C |
| SMILES | CCOC(=O)N1CCC(CC1)NC(=O)CCn1nc(ccc1=O)[C]1[CH][CH][C]([CH][CH]1)C(C)C |
| Gibbs energy | -1444.261732 |
| Thermal correction to Energy | 0.61338 |
| Thermal correction to Enthalpy | 0.614324 |
| Thermal correction to Gibbs energy | 0.514892 |
