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

Other names |
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1,3-Epoxypropane; 1,3-Propylene oxide; 1,3-Trimethylene oxide; α,γ-Propane oxide; Cyclooxabutane; Oxacyclobutane; Oxetan; Oxetane; Propane, 1,3-epoxy-; Trimethylenoxid; Trimethylene oxide; alpha,gamma-Propane oxide; |

INChI |
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InChI=1/C3H6O/c1-2-4-3-1/h1-3H2 |

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 | 245 | |||

Energy 298.15K | 217 | |||

Atomization Enthalpy 298.15K | x | 210 | x | |

Atomization Enthalpy 0K | x | 210 | x | |

Entropy (298.15K) | x | 179 | x | |

Entropy at any temperature | 179 | |||

Integrated Heat Capacity | x | 179 | x | |

Heat Capacity (Cp) | x | 179 | x | |

Nuclear Repulsion Energy | 204 | |||

HOMO-LUMO Energies | 193 | |||

Barriers to Internal Rotation | 0 | |||

Geometries | Cartesians | 172 | ||

Internal Coordinates | x | 0 | x | |

Products of moments of inertia | x | 187 | x | |

Rotational Constants | x | 192 | x | |

Point Group | 192 | |||

Vibrations | Vibrational Frequencies | x | 190 | x |

Vibrational Intensities | 189 | |||

Zero-point energies | x | 190 | x | |

Vibrational scaling factors | x | |||

Anharmonic frequencies and constants | 2 | |||

Electronic States | Electronic states | x | 0 | |

Electrostatics | Atom charges | 163 | ||

Dipole | x | 160 | x | |

Quadrupole | x | 152 | x | |

Polarizability | 134 | |||

Other results | Spin | 0 | ||

Number of basis functions | 6 | |||

Diagnostics | 5 | |||

Conformations | 3 | x |