5-methyl-1h-pyrimidine-2,4-dione
Thermodynamics at 298.15 K and standard pressure
| Enthalpy | ||
| Property | Value | Unit |
| Translational | 6.20 | kJ mol-1 |
| Rotational | 3.72 | kJ mol-1 |
| Vibrational | 310.53 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 320.45 | kJ mol-1 |
| Heat Capacity at Constant Pressure | ||
| Property | Value | Unit |
| Translational | 20.79 | J mol-1 K-1 |
| Rotational | 12.47 | J mol-1 K-1 |
| Vibrational | 99.21 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 132.46 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 169.07 | J mol-1 K-1 |
| Rotational | 120.21 | J mol-1 K-1 |
| Vibrational | 78.14 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 367.42 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | -319.09 | kJ mol-1 |
Molecular Orbitals
- 1 -550.67 eV View
- 2 -550.28 eV View
- 3 -419.01 eV View
- 4 -418.26 eV View
- 5 -304.87 eV View
- 6 -303.72 eV View
- 7 -302.45 eV View
- 8 -300.81 eV View
- 9 -300.42 eV View
- 10 -36.45 eV View
- 11 -35.86 eV View
- 12 -32.65 eV View
- 13 -30.95 eV View
- 14 -28.16 eV View
- 15 -24.41 eV View
- 16 -22.67 eV View
- 17 -21.45 eV View
- 18 -18.75 eV View
- 19 -18.36 eV View
- 20 -17.28 eV View
- 21 -15.93 eV View
- 22 -15.87 eV View
- 23 -14.72 eV View
- 24 -14.33 eV View
- 25 -14.09 eV View
- 26 -13.59 eV View
- 27 -13.03 eV View
- 28 -12.93 eV View
- 29 -11.52 eV View
- 30 -9.68 eV View
- 31 -8.78 eV View
- 32 -8.12 eV View
- 33 -6.91 eV View
- 34 6.33 eV View
- 35 8.43 eV View
- 36 11.58 eV View
- 37 14.06 eV View
- 38 14.83 eV View
- 39 15.73 eV View
- 40 17.16 eV View
- 41 18.30 eV View
- 42 18.41 eV View
- 43 18.73 eV View
- 44 19.40 eV View
- 45 19.81 eV View
- 46 21.57 eV View
- 47 22.38 eV View
- 48 23.55 eV View
- 49 27.05 eV View
- 50 27.56 eV View
- 51 29.72 eV View
Jmol._Canvas2D (JSmol) "jmol_orbitals"[x]
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 98.29 cm-1 View
- 2 110.08 cm-1 View
- 3 191.10 cm-1 View
- 4 258.75 cm-1 View
- 5 304.47 cm-1 View
- 6 346.50 cm-1 View
- 7 387.00 cm-1 View
- 8 428.62 cm-1 View
- 9 499.39 cm-1 View
- 10 553.48 cm-1 View
- 11 559.66 cm-1 View
- 12 678.25 cm-1 View
- 13 748.48 cm-1 View
- 14 761.43 cm-1 View
- 15 821.48 cm-1 View
- 16 887.46 cm-1 View
- 17 899.52 cm-1 View
- 18 961.95 cm-1 View
- 19 996.96 cm-1 View
- 20 1007.92 cm-1 View
- 21 1129.01 cm-1 View
- 22 1204.89 cm-1 View
- 23 1263.72 cm-1 View
- 24 1337.76 cm-1 View
- 25 1358.71 cm-1 View
- 26 1378.52 cm-1 View
- 27 1385.56 cm-1 View
- 28 1397.40 cm-1 View
- 29 1433.74 cm-1 View
- 30 1509.07 cm-1 View
- 31 1815.75 cm-1 View
- 32 1898.06 cm-1 View
- 33 1940.62 cm-1 View
- 34 3009.65 cm-1 View
- 35 3068.42 cm-1 View
- 36 3075.79 cm-1 View
- 37 3166.12 cm-1 View
- 38 3366.10 cm-1 View
- 39 3396.91 cm-1 View
Jmol._Canvas2D (JSmol) "jmol_vib"[x]
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | -23.69 | kJ mol-1 |
| Polar Solvation Energy | -39.45 | kJ mol-1 |
| Nonpolar Solvation Energy | 15.76 | kJ mol-1 |
| Surface Area | 110.13 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 5.23 | Debye |
Jmol._Canvas2D (JSmol) "jmol_solvation"[x]