## I.B.3. (II.A.2.) |

Other names |
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1,3-Propiolactone; β-lactone hydracrylic acid; β-Propanoic acid lactone; β-Propiolactone; β-Propiolakton; β-Propionolactone; β-Propriolactone; β-Proprolactone; 2-Oxacyclobutanone; 2-Oxetanone; 2-Oxooxetane; 3-Hydroxypropionic acid, lactone; 3-Propanolide; 3-Propiolactone; Betaprone; Bpl; Hydracrylic acid β-lactone; Propanoic acid, 3-hydroxy-, β-lactone; Propanolide; Propiolactone; Propiolactone β-; Propionic acid, 3-hydroxy-, β-lactone; beta-lactone hydracrylic acid; beta-Propanoic acid lactone; beta-Propiolactone; beta-Propiolakton; beta-Propionolactone; beta-Propriolactone; beta-Proprolactone; oxetan-2-one; |

INChI |
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InChI=1/C3H4O2/c4-3-1-2-5-3/h1-2H2 |

An "x" indicates that data is available. A number indicates how many calculations have been completed.

Property | Experiment | Calculated | Comparison | |
---|---|---|---|---|

Energies Entropies |
Enthalpy 298.15K | x | ||

Enthalpy 0K | x | |||

Energy 0K | 227 | |||

Energy 298.15K | 194 | |||

Atomization Enthalpy 298.15K | x | 187 | x | |

Atomization Enthalpy 0K | x | 194 | x | |

Entropy (298.15K) | x | 177 | x | |

Entropy at any temperature | 177 | |||

Integrated Heat Capacity | x | 177 | x | |

Heat Capacity (Cp) | x | 177 | x | |

Nuclear Repulsion Energy | 205 | |||

HOMO-LUMO Energies | 197 | |||

Barriers to Internal Rotation | 0 | |||

Geometries | Cartesians | 174 | ||

Internal Coordinates | 174 | |||

Products of moments of inertia | 191 | |||

Rotational Constants | 196 | |||

Point Group | 197 | |||

Vibrations | Vibrational Frequencies | x | 196 | x |

Vibrational Intensities | 195 | |||

Zero-point energies | x | 196 | x | |

Vibrational scaling factors | x | |||

Anharmonic frequencies and constants | 2 | |||

Electronic States | Electronic states | x | 0 | |

Electrostatics | Atom charges | 161 | ||

Dipole | x | 165 | x | |

Quadrupole | 160 | |||

Polarizability | 141 | |||

Other results | Spin | 0 | ||

Number of basis functions | 6 | |||

Diagnostics | 4 | |||

Conformations | 1 |