| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C([C@@H](NC(=O)N1C)c2ccccc2)C(=O)OC |
| Molar mass | 260.11609 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.82461 |
| Number of basis functions | 317 |
| Zero Point Vibrational Energy | 0.307989 |
| InChI | InChI=1/C14H16N2O3/c1-9-11(13(17)19-3)12(15-14(18)16(9)2)10-7-5-4-6-8-10/h4-8,12H,1-3H3,(H,15,18)/t12-/m0/s1/f/h15H |
| Number of occupied orbitals | 69 |
| Energy at 0K | -872.684884 |
| Input SMILES | COC(=O)C1=C(C)N(C(=O)N[C@H]1c1ccccc1)C |
| Number of orbitals | 317 |
| Number of virtual orbitals | 248 |
| Standard InChI | InChI=1S/C14H16N2O3/c1-9-11(13(17)19-3)12(15-14(18)16(9)2)10-7-5-4-6-8-10/h4-8,12H,1-3H3,(H,15,18)/t12-/m0/s1 |
| Total Energy | -872.668007 |
| Entropy | 2.152574D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -872.667063 |
| Standard InChI Key | InChIKey=DTFSIMUYNDCTMM-LBPRGKRZSA-N |
| Final Isomeric SMILES | COC(=O)C1=C(C)N(C)C(=O)N[C@H]1[C]2[CH][CH][CH][CH][CH]2 |
| SMILES | COC(=O)C1=C(C)N(C)C(=O)N[C@H]1[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -872.731242 |
| Thermal correction to Energy | 0.324866 |
| Thermal correction to Enthalpy | 0.32581 |
| Thermal correction to Gibbs energy | 0.261631 |
