Molecule SMILES: C#CCn1cnnc1
Rotational constants A, B, C (GHz): 5.72733, 1.29969, 1.25123
Dipole moment mu (Debye): 5.7189
Isotropic polarizability alpha (Bohr^3): 63.67
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 955.7094
Zero-point vibrational energy (Hartree): 0.096243
Internal energy at 0 K (Hartree): -357.611583
Internal energy at 298.15 K (Hartree): -357.604529
Enthalpy at 298.15 K (Hartree): -357.603585
Free energy at 298.15 K (Hartree): -357.644633
Heat capacity at 298.15 K (cal/mol K): 24.877
Atomization energy at 0 K (kcal/mol): -1333.315435475
Atomization energy at 298.15 K (kcal/mol): -1340.4433102061
Atomization enthalpy at 298.15 K (kcal/mol): -1347.554869703
Atomization free energy at 298.15 K (kcal/mol): -1246.685935498