MolCalcThe Molecule Calculator

azane azane

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	200.61	kJ mol^-1
Total (Trans. + Rot. + Vib.)	210.53	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	50.20	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	83.45	J mol^-1 K^-1

Entropy
Property	Value	Unit
Translational	152.74	J mol^-1 K^-1
Rotational	93.97	J mol^-1 K^-1
Vibrational	89.08	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	335.79	J mol^-1 K^-1

Other Properties
Property	Value	Unit
Heat of Formation	-28.47	kJ mol^-1

Molecular Orbitals

1 -416.41 eV View
2 -416.28 eV View
3 -29.85 eV View
4 -29.72 eV View
5 -16.04 eV View
6 -15.87 eV View
7 -15.75 eV View
8 -15.60 eV View
9 -9.64 eV View
10 -9.52 eV View
11 16.90 eV View
12 18.30 eV View
13 20.18 eV View
14 20.31 eV View
15 20.42 eV View
16 20.87 eV View

Vibrational Frequencies

Vibration
Vectors
Balls

1 58.13 cm^-1 View
2 81.37 cm^-1 View
3 90.52 cm^-1 View
4 95.27 cm^-1 View
5 120.24 cm^-1 View
6 158.37 cm^-1 View
7 1403.54 cm^-1 View
8 1405.32 cm^-1 View
9 1756.41 cm^-1 View
10 1757.13 cm^-1 View
11 1758.27 cm^-1 View
12 1760.89 cm^-1 View
13 3454.50 cm^-1 View
14 3455.43 cm^-1 View
15 3460.22 cm^-1 View
16 3460.69 cm^-1 View
17 3657.69 cm^-1 View
18 3659.65 cm^-1 View

Aqueous Solvation Energy at 298.15 K

Surface
Dipole
Translucent Molecule

Property	Value	Unit
Total Solvation Energy	30.10	kJ mol^-1
Polar Solvation Energy	-17.86	kJ mol^-1
Nonpolar Solvation Energy	47.94	kJ mol^-1

Surface Area	75.03	Å²
Charge of Molecule	0
Dipole	0.31	Debye