MolCalcThe Molecule Calculator

2-[4-[2-[[3-[[2-[4-(1-hydroxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]acetyl]amino]phenyl]amino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid

Molecule
Thermodynamics
Molecular Orbitals
Vibrational Frequencies
Polarity and Solvation

Molecule Viewer

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	178.38	kJ mol^-1
Total (Trans. + Rot. + Vib.)	188.29	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	32.73	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	65.98	J mol^-1 K^-1

Entropy
Property	Value	Unit
Translational	156.77	J mol^-1 K^-1
Rotational	92.58	J mol^-1 K^-1
Vibrational	25.59	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	274.94	J mol^-1 K^-1

Other Properties
Property	Value	Unit
Heat of Formation	-39.92	kJ mol^-1

Molecular Orbitals

1 -552.22 eV View
2 -418.05 eV View
3 -301.67 eV View
4 -36.19 eV View
5 -28.91 eV View
6 -23.47 eV View
7 -17.22 eV View
8 -16.09 eV View
9 -15.58 eV View
10 -14.11 eV View
11 -12.03 eV View
12 -10.65 eV View
13 -8.63 eV View
14 13.95 eV View
15 16.09 eV View
16 17.71 eV View
17 18.48 eV View
18 19.58 eV View
19 20.01 eV View
20 20.67 eV View

Vibrational Frequencies

Vibration
Vectors
Balls

1 175.17 cm^-1 View
2 186.11 cm^-1 View
3 461.29 cm^-1 View
4 760.44 cm^-1 View
5 893.31 cm^-1 View
6 1005.80 cm^-1 View
7 1077.39 cm^-1 View
8 1098.13 cm^-1 View
9 1298.88 cm^-1 View
10 1372.49 cm^-1 View
11 1383.77 cm^-1 View
12 1392.10 cm^-1 View
13 1451.66 cm^-1 View
14 3029.40 cm^-1 View
15 3066.19 cm^-1 View
16 3138.23 cm^-1 View
17 3407.15 cm^-1 View
18 3872.65 cm^-1 View

Aqueous Solvation Energy at 298.15 K

Surface
Dipole
Translucent Molecule

Property	Value	Unit
Total Solvation Energy	-13.61	kJ mol^-1
Polar Solvation Energy	-21.95	kJ mol^-1
Nonpolar Solvation Energy	8.32	kJ mol^-1

Surface Area	68.23	Å²
Charge of Molecule	0
Dipole	3.20	Debye