MolCalcThe Molecule Calculator

Prop-1-ene

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	209.89	kJ mol^-1
Total (Trans. + Rot. + Vib.)	219.81	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	30.40	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	63.66	J mol^-1 K^-1

Entropy
Property	Value	Unit
Translational	155.37	J mol^-1 K^-1
Rotational	92.08	J mol^-1 K^-1
Vibrational	20.14	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	267.60	J mol^-1 K^-1

Other Properties
Property	Value	Unit
Heat of Formation	26.75	kJ mol^-1

Molecular Orbitals

1 -300.49 eV View
2 -300.05 eV View
3 -299.51 eV View
4 -27.66 eV View
5 -24.07 eV View
6 -19.42 eV View
7 -16.25 eV View
8 -14.70 eV View
9 -14.60 eV View
10 -12.93 eV View
11 -12.10 eV View
12 -8.36 eV View
13 8.78 eV View
14 16.40 eV View
15 18.42 eV View
16 19.15 eV View
17 19.52 eV View
18 19.75 eV View
19 20.48 eV View
20 25.64 eV View
21 28.26 eV View

Vibrational Frequencies

Vibration
Vectors
Balls

1 135.48 cm^-1 View
2 456.85 cm^-1 View
3 584.75 cm^-1 View
4 912.40 cm^-1 View
5 929.71 cm^-1 View
6 981.43 cm^-1 View
7 988.89 cm^-1 View
8 1050.26 cm^-1 View
9 1171.60 cm^-1 View
10 1228.54 cm^-1 View
11 1324.72 cm^-1 View
12 1391.60 cm^-1 View
13 1397.10 cm^-1 View
14 1424.70 cm^-1 View
15 1862.24 cm^-1 View
16 3044.26 cm^-1 View
17 3071.15 cm^-1 View
18 3077.34 cm^-1 View
19 3136.58 cm^-1 View
20 3148.83 cm^-1 View
21 3170.74 cm^-1 View

Aqueous Solvation Energy at 298.15 K

Surface
Dipole
Translucent Molecule

Property	Value	Unit
Total Solvation Energy	9.28	kJ mol^-1
Polar Solvation Energy	-1.69	kJ mol^-1
Nonpolar Solvation Energy	10.99	kJ mol^-1

Surface Area	69.15	Å²
Charge of Molecule	0
Dipole	0.28	Debye