Molecule SMILES: C#CCc1ncncn1
Rotational constants A, B, C (GHz): 4.15076, 1.09442, 1.01316
Dipole moment mu (Debye): 0.3824
Isotropic polarizability alpha (Bohr^3): 73.4
HOMO energy (Hartree): -0.2681
LUMO energy (Hartree): -0.0547
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 1164.9949
Zero-point vibrational energy (Hartree): 0.102142
Internal energy at 0 K (Hartree): -395.743162
Internal energy at 298.15 K (Hartree): -395.735533
Enthalpy at 298.15 K (Hartree): -395.734589
Free energy at 298.15 K (Hartree): -395.776783
Heat capacity at 298.15 K (cal/mol K): 27.357
Atomization energy at 0 K (kcal/mol): -1512.034391238
Atomization energy at 298.15 K (kcal/mol): -1519.690628547
Atomization enthalpy at 298.15 K (kcal/mol): -1527.39455654
Atomization free energy at 298.15 K (kcal/mol): -1416.6360804951