MolCalcThe Molecule Calculator

Ethanol

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	210.38	kJ mol^-1
Total (Trans. + Rot. + Vib.)	220.29	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	33.18	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	66.44	J mol^-1 K^-1

Entropy
Property	Value	Unit
Translational	156.51	J mol^-1 K^-1
Rotational	93.28	J mol^-1 K^-1
Vibrational	24.99	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	274.78	J mol^-1 K^-1

Other Properties
Property	Value	Unit
Heat of Formation	-237.63	kJ mol^-1

Molecular Orbitals

1 -550.95 eV View
2 -301.85 eV View
3 -300.37 eV View
4 -35.16 eV View
5 -26.26 eV View
6 -21.55 eV View
7 -17.06 eV View
8 -16.38 eV View
9 -13.99 eV View
10 -13.07 eV View
11 -13.01 eV View
12 -11.06 eV View
13 -9.49 eV View
14 15.55 eV View
15 17.04 eV View
16 18.27 eV View
17 19.27 eV View
18 19.81 eV View
19 20.57 eV View
20 21.04 eV View
21 21.27 eV View

Vibrational Frequencies

Vibration
Vectors
Balls

1 169.15 cm^-1 View
2 209.53 cm^-1 View
3 443.98 cm^-1 View
4 841.39 cm^-1 View
5 963.75 cm^-1 View
6 1036.37 cm^-1 View
7 1082.21 cm^-1 View
8 1122.08 cm^-1 View
9 1124.10 cm^-1 View
10 1285.96 cm^-1 View
11 1363.62 cm^-1 View
12 1380.19 cm^-1 View
13 1401.57 cm^-1 View
14 1411.99 cm^-1 View
15 1436.56 cm^-1 View
16 2912.59 cm^-1 View
17 2973.95 cm^-1 View
18 3086.53 cm^-1 View
19 3091.17 cm^-1 View
20 3185.90 cm^-1 View
21 3908.51 cm^-1 View

Aqueous Solvation Energy at 298.15 K

Surface
Dipole
Translucent Molecule

Property	Value	Unit
Total Solvation Energy	0.21	kJ mol^-1
Polar Solvation Energy	-11.13	kJ mol^-1
Nonpolar Solvation Energy	11.33	kJ mol^-1

Surface Area	65.79	Å²
Charge of Molecule	0
Dipole	1.68	Debye