| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1cccc2c1[nH]cc2C(=O)COC(=O)CNC(=O)c3ccc(c(c3)C)C |
| Molar mass | 392.17361 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.88229 |
| Number of basis functions | 483 |
| Zero Point Vibrational Energy | 0.463734 |
| InChI | InChI=1/C23H24N2O4/c1-4-16-6-5-7-18-19(11-24-22(16)18)20(26)13-29-21(27)12-25-23(28)17-9-8-14(2)15(3)10-17/h5-11,24H,4,12-13H2,1-3H3,(H,25,28)/f/h25H |
| Number of occupied orbitals | 104 |
| Energy at 0K | -1292.895323 |
| Input SMILES | CCc1cccc2c1[nH]cc2C(=O)COC(=O)CNC(=O)c1ccc(c(c1)C)C |
| Number of orbitals | 483 |
| Number of virtual orbitals | 379 |
| Standard InChI | InChI=1S/C23H24N2O4/c1-4-16-6-5-7-18-19(11-24-22(16)18)20(26)13-29-21(27)12-25-23(28)17-9-8-14(2)15(3)10-17/h5-11,24H,4,12-13H2,1-3H3,(H,25,28) |
| Total Energy | -1292.86876 |
| Entropy | 3.017776D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1292.867816 |
| Standard InChI Key | InChIKey=IAMUHKVNURDIPG-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC[C]1[CH][CH][CH][C]2[C]([CH]N[C]12)C(=O)COC(=O)CNC(=O)[C]3[CH][CH][C](C)[C](C)[CH]3 |
| SMILES | CC[C]1[CH][CH][CH][C]2[C]1N[CH][C]2C(=O)COC(=O)CNC(=O)[C]1[CH][CH][C]([C]([CH]1)C)C |
| Gibbs energy | -1292.957791 |
| Thermal correction to Energy | 0.490297 |
| Thermal correction to Enthalpy | 0.491241 |
| Thermal correction to Gibbs energy | 0.401266 |
