| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(c(n(n1)C(C)(C)C)Cl)C(=O)[O-] |
| Molar mass | 215.05873 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.31932 |
| Number of basis functions | 238 |
| Zero Point Vibrational Energy | 0.21927 |
| InChI | InChI=1/C9H12ClN2O2/c1-5-6(8(13)14)7(10)12(11-5)9(2,3)4/h1-4H3 |
| Number of occupied orbitals | 57 |
| Energy at 0K | -1065.694542 |
| Input SMILES | [O-]C(=O)c1c(C)nn(c1Cl)C(C)(C)C |
| Number of orbitals | 238 |
| Number of virtual orbitals | 181 |
| Standard InChI | InChI=1S/C9H12ClN2O2/c1-5-6(8(13)14)7(10)12(11-5)9(2,3)4/h1-4H3 |
| Total Energy | -1065.680786 |
| Entropy | 1.869227D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1065.679842 |
| Standard InChI Key | InChIKey=XUQMMBJRVBUMDU-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[N]N([C](Cl)[C]1C([O])=O)C(C)(C)C |
| SMILES | O=[C]([O])[C]1[C]([N][N]([C]1Cl)C(C)(C)C)C |
| Gibbs energy | -1065.735573 |
| Thermal correction to Energy | 0.233026 |
| Thermal correction to Enthalpy | 0.23397 |
| Thermal correction to Gibbs energy | 0.178239 |
