| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1([C@@H](C[C@H]1C(=O)[O-])C(=O)C(=O)[O-])C |
| Molar mass | 198.05282 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.33184 |
| Number of basis functions | 230 |
| Zero Point Vibrational Energy | 0.194902 |
| InChI | InChI=1/C9H10O5/c1-9(2)4(6(10)8(13)14)3-5(9)7(11)12/h4-5H,3H2,1-2H3/t4-,5-/m0/s1 |
| Number of occupied orbitals | 53 |
| Energy at 0K | -720.714196 |
| Input SMILES | [O-]C(=O)C(=O)[C@@H]1C[C@H](C1(C)C)C(=O)[O-] |
| Number of orbitals | 230 |
| Number of virtual orbitals | 177 |
| Standard InChI | InChI=1S/C9H10O5/c1-9(2)4(6(10)8(13)14)3-5(9)7(11)12/h4-5H,3H2,1-2H3/t4-,5-/m0/s1 |
| Total Energy | -720.700993 |
| Entropy | 1.883884D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -720.700049 |
| Standard InChI Key | InChIKey=CLTKHFCUVGWZFC-WHFBIAKZSA-N |
| Final Isomeric SMILES | CC1(C)[C@@H](C[C@H]1C(=O)C([O])=O)[C]([O])[O] |
| SMILES | O=[C]([O])C(=O)[C@@H]1C[C@H](C1(C)C)[C]([O])[O] |
| Gibbs energy | -720.756217 |
| Thermal correction to Energy | 0.208104 |
| Thermal correction to Enthalpy | 0.209048 |
| Thermal correction to Gibbs energy | 0.152881 |
