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Summary
longprop
| IUPAC name | pyrrol-3-one | | | | Synonyms | 38738-68-0, InChI=1S/C4H3NO/c6-4-1-2-5-3-4/h1-3 | | CAS number | 38738-68-0 | | ChemSpider ID | NA | | PubChem ID | 20982028 | | Molecular weight | 81.07 Da | | Formula | C4H3NO | | Multiplicity | 1 | | Point group | C1 | | Symmetry number | 1 | | Rotatable bonds | NA | | StdInChi | InChI=1S/C4H3NO/c6-4-1-2-5-3-4/h1-3H |
Liquid properties
| Property | Unit | T (K) | Experiment | GAFF-ESP-2012 | OPLS | CGenFF | COSMO-RS | kowwin | GAFF-ESP | XlogP3 |
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Flexible models Hydrogen constrained All bonds constrained.
Gas properties
| Property | Unit | T (K) | Experiment | G2 | G3 | G4 | CBS-QB3 | W1BD | W1U | B3LYP/aug-cc-pVTZ | BS | CGenFF | GAFF-BCC-2018 | GAFF-ESP-2018 | AXpp | AXpg | AXps |
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References
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