Molecule SMILES: CC#Cc1ccccc1
Rotational constants A, B, C (GHz): 5.5169, 0.8244, 0.72045
Dipole moment mu (Debye): 0.4491
Isotropic polarizability alpha (Bohr^3): 98.07
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 1558.6659
Zero-point vibrational energy (Hartree): 0.137408
Internal energy at 0 K (Hartree): -347.607913
Internal energy at 298.15 K (Hartree): -347.599533
Enthalpy at 298.15 K (Hartree): -347.598589
Free energy at 298.15 K (Hartree): -347.642667
Heat capacity at 298.15 K (cal/mol K): 30.455
Atomization energy at 0 K (kcal/mol): -1872.976940529
Atomization energy at 298.15 K (kcal/mol): -1882.8294593381
Atomization enthalpy at 298.15 K (kcal/mol): -1892.312375346
Atomization free energy at 298.15 K (kcal/mol): -1759.1574755821