Molecule SMILES: Cc1ccc(cc1)C#C
Rotational constants A, B, C (GHz): 5.55017, 0.9759, 0.83427
Dipole moment mu (Debye): 1.1192
Isotropic polarizability alpha (Bohr^3): 95.63
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 1355.7905
Zero-point vibrational energy (Hartree): 0.136231
Internal energy at 0 K (Hartree): -347.601688
Internal energy at 298.15 K (Hartree): -347.593285
Enthalpy at 298.15 K (Hartree): -347.59234
Free energy at 298.15 K (Hartree): -347.635547
Heat capacity at 298.15 K (cal/mol K): 31.565
Atomization energy at 0 K (kcal/mol): -1869.0706970041
Atomization energy at 298.15 K (kcal/mol): -1878.9087831061
Atomization enthalpy at 298.15 K (kcal/mol): -1888.391071605
Atomization free energy at 298.15 K (kcal/mol): -1754.689611502