Molecule SMILES: Cc1ccc([nH]1)C#C
Rotational constants A, B, C (GHz): 5.95977, 1.32688, 1.09265
Dipole moment mu (Debye): 2.0025
Isotropic polarizability alpha (Bohr^3): 81.59
HOMO energy (Hartree): -0.1934
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.196
Electronic spatial extent r2 (Bohr^2): 1053.0685
Zero-point vibrational energy (Hartree): 0.11893
Internal energy at 0 K (Hartree): -325.544761
Internal energy at 298.15 K (Hartree): -325.537005
Enthalpy at 298.15 K (Hartree): -325.536061
Free energy at 298.15 K (Hartree): -325.576717
Heat capacity at 298.15 K (cal/mol K): 28.927
Atomization energy at 0 K (kcal/mol): -1588.592371765
Atomization energy at 298.15 K (kcal/mol): -1597.0580956841
Atomization enthalpy at 298.15 K (kcal/mol): -1605.355647191
Atomization free energy at 298.15 K (kcal/mol): -1488.521629008