MolCalcThe Molecule Calculator

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	28.71	kJ mol^-1
Total (Trans. + Rot. + Vib.)	38.62	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	2.22	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	35.48	J mol^-1 K^-1

Entropy
Property	Value	Unit
Translational	151.16	J mol^-1 K^-1
Rotational	61.38	J mol^-1 K^-1
Vibrational	0.60	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	213.14	J mol^-1 K^-1

Other Properties
Property	Value	Unit
Heat of Formation	304.28	kJ mol^-1

Molecular Orbitals

1 -1850.37 eV View
2 -163.46 eV View
3 -109.64 eV View
4 -109.61 eV View
5 -109.56 eV View
6 -17.73 eV View
7 -11.66 eV View
8 -7.78 eV View
9 2.67 eV View
10 11.17 eV View
11 14.62 eV View

Vibrational Frequencies

Vibration
Vectors
Balls

1 899.18 cm^-1 View
2 1933.30 cm^-1 View
3 1942.50 cm^-1 View

Aqueous Solvation Energy at 298.15 K

Surface
Dipole
Translucent Molecule

Property	Value	Unit
Total Solvation Energy	0.00	kJ mol^-1
Polar Solvation Energy	0.00	kJ mol^-1
Nonpolar Solvation Energy	0.00	kJ mol^-1

Surface Area		Å²
Charge of Molecule	0
Dipole	0.00	Debye