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	2.48	kJ mol^-1
Vibrational	33.51	kJ mol^-1
Total (Trans. + Rot. + Vib.)	42.19	kJ mol^-1

Heat Capacity at Constant Pressure
Property	Value	Unit
Translational	20.79	J mol^-1 K^-1
Rotational	8.31	J mol^-1 K^-1
Vibrational	20.16	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	49.26	J mol^-1 K^-1

Entropy
Property	Value	Unit
Translational	154.75	J mol^-1 K^-1
Rotational	57.26	J mol^-1 K^-1
Vibrational	15.92	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	227.92	J mol^-1 K^-1

Other Properties
Property	Value	Unit
Heat of Formation	-150.07	kJ mol^-1

Molecular Orbitals

1 -1084.32 eV View
2 -544.57 eV View
3 -71.15 eV View
4 -34.80 eV View
5 -34.24 eV View
6 -34.24 eV View
7 -28.35 eV View
8 -10.60 eV View
9 -5.96 eV View
10 -5.96 eV View
11 4.48 eV View
12 10.32 eV View
13 10.32 eV View
14 14.66 eV View
15 24.66 eV View

Vibrational Frequencies

Vibration
Vectors
Balls

1 296.94 cm^-1 View
2 300.03 cm^-1 View
3 402.60 cm^-1 View
4 4097.48 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