| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1c(cc(cc1Cl)Cl)NC(=O)C2(CCOCC2)C#N |
| Molar mass | 298.02758 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.9906 |
| Number of basis functions | 317 |
| Zero Point Vibrational Energy | 0.25288 |
| InChI | InChI=1/C13H12Cl2N2O2/c14-9-5-10(15)7-11(6-9)17-12(18)13(8-16)1-3-19-4-2-13/h5-7H,1-4H2,(H,17,18)/f/h17H |
| Number of occupied orbitals | 77 |
| Energy at 0K | -1676.615721 |
| Input SMILES | N#CC1(CCOCC1)C(=O)Nc1cc(Cl)cc(c1)Cl |
| Number of orbitals | 317 |
| Number of virtual orbitals | 240 |
| Standard InChI | InChI=1S/C13H12Cl2N2O2/c14-9-5-10(15)7-11(6-9)17-12(18)13(8-16)1-3-19-4-2-13/h5-7H,1-4H2,(H,17,18) |
| Total Energy | -1676.599542 |
| Entropy | 2.148348D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1676.598598 |
| Standard InChI Key | InChIKey=NEPPBGUJXGFMSC-UHFFFAOYSA-N |
| Final Isomeric SMILES | Cl[C]1[CH][C](Cl)[CH][C]([CH]1)NC(=O)C2(CCOCC2)C#N |
| SMILES | N#CC1(CCOCC1)C(=O)N[C]1[CH][C]([CH][C]([CH]1)Cl)Cl |
| Gibbs energy | -1676.662651 |
| Thermal correction to Energy | 0.26906 |
| Thermal correction to Enthalpy | 0.270004 |
| Thermal correction to Gibbs energy | 0.20595 |
