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

Other names |
---|

1,1-Dimethylurea; 1,1-Dimethyurea; Asym-Dimethylurea; N,N-Dimethylurea; Urea, 1,1-dimethyl-; Urea, N,N-dimethyl-; |

INChI |
---|

InChI=1/C3H8N2O/c1-5(2)3(4)6/h1-2H3,(H2,4,6) |

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 | 189 | |||

Energy 298.15K | 165 | |||

Atomization Enthalpy 298.15K | x | 160 | x | |

Atomization Enthalpy 0K | 160 | |||

Entropy (298.15K) | 153 | |||

Entropy at any temperature | 153 | |||

Integrated Heat Capacity | 153 | |||

Heat Capacity (Cp) | x | 153 | x | |

Nuclear Repulsion Energy | 184 | |||

HOMO-LUMO Energies | 177 | |||

Barriers to Internal Rotation | 0 | |||

Geometries | Cartesians | 158 | ||

Internal Coordinates | 0 | |||

Products of moments of inertia | 174 | |||

Rotational Constants | 179 | |||

Point Group | 181 | |||

Vibrations | Vibrational Frequencies | 176 | ||

Vibrational Intensities | 175 | |||

Zero-point energies | 176 | |||

Vibrational scaling factors | ||||

Anharmonic frequencies and constants | 2 | |||

Electronic States | Electronic states | x | 0 | |

Electrostatics | Atom charges | 153 | ||

Dipole | 156 | |||

Quadrupole | 152 | |||

Polarizability | 137 | |||

Other results | Spin | 0 | ||

Number of basis functions | 6 | |||

Diagnostics | 3 | |||

Conformations | 1 |