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	211.40	kJ mol^-1
Total (Trans. + Rot. + Vib.)	221.31	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	31.98	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	65.24	J mol^-1 K^-1

Entropy
Property	Value	Unit
Translational	156.51	J mol^-1 K^-1
Rotational	93.41	J mol^-1 K^-1
Vibrational	20.84	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	270.76	J mol^-1 K^-1

Other Properties
Property	Value	Unit
Heat of Formation	-245.40	kJ mol^-1

Molecular Orbitals

1 -550.95 eV View
2 -301.85 eV View
3 -300.52 eV View
4 -35.20 eV View
5 -26.34 eV View
6 -21.86 eV View
7 -17.06 eV View
8 -15.48 eV View
9 -15.11 eV View
10 -13.59 eV View
11 -12.87 eV View
12 -10.90 eV View
13 -9.49 eV View
14 15.65 eV View
15 16.63 eV View
16 18.27 eV View
17 19.17 eV View
18 19.81 eV View
19 20.45 eV View
20 20.55 eV View
21 21.80 eV View

Vibrational Frequencies

Vibration
Vectors
Balls

1 183.71 cm^-1 View
2 327.92 cm^-1 View
3 463.25 cm^-1 View
4 837.40 cm^-1 View
5 965.78 cm^-1 View
6 1020.81 cm^-1 View
7 1100.45 cm^-1 View
8 1115.08 cm^-1 View
9 1130.17 cm^-1 View
10 1329.79 cm^-1 View
11 1376.15 cm^-1 View
12 1382.78 cm^-1 View
13 1407.22 cm^-1 View
14 1409.45 cm^-1 View
15 1421.87 cm^-1 View
16 2938.95 cm^-1 View
17 3030.20 cm^-1 View
18 3082.40 cm^-1 View
19 3091.98 cm^-1 View
20 3186.14 cm^-1 View
21 3888.09 cm^-1 View

Aqueous Solvation Energy at 298.15 K

Surface
Dipole
Translucent Molecule

Property	Value	Unit
Total Solvation Energy	0.82	kJ mol^-1
Polar Solvation Energy	-10.07	kJ mol^-1
Nonpolar Solvation Energy	10.87	kJ mol^-1

Surface Area	62.67	Å²
Charge of Molecule	0
Dipole	1.78	Debye