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

Other names |
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2-Oxetanone, 4-methylene-; 3-Butenoic acid, 3-hydroxy-, β-lactone; 4-Methylene-2-oxetanone; Diketen; Diketene; Ethenone, dimer; Ketene dimer; Vinylaceto-β-lactone; 4-methyleneoxetan-2-one; |

INChI |
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InChI=1/C4H4O2/c1-3-2-4(5)6-3/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 | ||||

Energy 0K | 189 | |||

Energy 298.15K | 165 | |||

Atomization Enthalpy 298.15K | x | 159 | x | |

Atomization Enthalpy 0K | 160 | |||

Entropy (298.15K) | 150 | |||

Entropy at any temperature | 150 | |||

Integrated Heat Capacity | 150 | |||

Heat Capacity (Cp) | x | 150 | x | |

Nuclear Repulsion Energy | 183 | |||

HOMO-LUMO Energies | 176 | |||

Barriers to Internal Rotation | 0 | |||

Geometries | Cartesians | 156 | ||

Internal Coordinates | 156 | |||

Products of moments of inertia | 174 | |||

Rotational Constants | 179 | |||

Point Group | 179 | |||

Vibrations | Vibrational Frequencies | 175 | ||

Vibrational Intensities | 174 | |||

Zero-point energies | 175 | |||

Vibrational scaling factors | ||||

Anharmonic frequencies and constants | 2 | |||

Electronic States | Electronic states | x | 0 | |

Electrostatics | Atom charges | 153 | ||

Dipole | 156 | |||

Quadrupole | 151 | |||

Polarizability | 136 | |||

Other results | Spin | 0 | ||

Number of basis functions | 6 | |||

Diagnostics | 3 | |||

Conformations | 1 |