MolCalcThe Molecule Calculator

Butane

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	349.96	kJ mol^-1
Total (Trans. + Rot. + Vib.)	359.87	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	56.10	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	89.36	J mol^-1 K^-1

Entropy
Property	Value	Unit
Translational	159.40	J mol^-1 K^-1
Rotational	102.75	J mol^-1 K^-1
Vibrational	38.74	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	300.89	J mol^-1 K^-1

Other Properties
Property	Value	Unit
Heat of Formation	-119.31	kJ mol^-1

Molecular Orbitals

1 -300.39 eV View
2 -300.38 eV View
3 -300.15 eV View
4 -300.15 eV View
5 -28.22 eV View
6 -25.46 eV View
7 -22.74 eV View
8 -20.13 eV View
9 -16.28 eV View
10 -16.07 eV View
11 -14.83 eV View
12 -13.68 eV View
13 -13.38 eV View
14 -12.82 eV View
15 -11.57 eV View
16 -11.45 eV View
17 -11.36 eV View
18 16.18 eV View
19 16.19 eV View
20 17.53 eV View
21 18.09 eV View
22 18.83 eV View
23 19.28 eV View
24 19.77 eV View
25 20.60 eV View
26 21.25 eV View
27 21.26 eV View
28 22.01 eV View
29 22.05 eV View
30 23.06 eV View

Vibrational Frequencies

Vibration
Vectors
Balls