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

Other names |
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1-Ethylurea; Ethylurea; N-Ethylurea; Urea, 1-ethyl-; Urea, ethyl-; |

INChI |
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InChI=1/C3H8N2O/c1-2-5-3(4)6/h2H2,1H3,(H3,4,5,6) |

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 | 190 | |||

Energy 298.15K | 167 | |||

Atomization Enthalpy 298.15K | x | 161 | x | |

Atomization Enthalpy 0K | 161 | |||

Entropy (298.15K) | 152 | |||

Entropy at any temperature | 152 | |||

Integrated Heat Capacity | 152 | |||

Heat Capacity (Cp) | x | 152 | x | |

Nuclear Repulsion Energy | 183 | |||

HOMO-LUMO Energies | 177 | |||

Barriers to Internal Rotation | 0 | |||

Geometries | Cartesians | 157 | ||

Internal Coordinates | 157 | |||

Products of moments of inertia | 175 | |||

Rotational Constants | 180 | |||

Point Group | 180 | |||

Vibrations | Vibrational Frequencies | 177 | ||

Vibrational Intensities | 176 | |||

Zero-point energies | 177 | |||

Vibrational scaling factors | ||||

Anharmonic frequencies and constants | 2 | |||

Electronic States | Electronic states | x | 0 | |

Electrostatics | Atom charges | 154 | ||

Dipole | 157 | |||

Quadrupole | 152 | |||

Polarizability | 137 | |||

Other results | Spin | 0 | ||

Number of basis functions | 6 | |||

Diagnostics | 3 | |||

Conformations | 1 |