Molecule SMILES: Cc1ccccc1C#C
Rotational constants A, B, C (GHz): 2.88959, 1.48891, 0.98857
Dipole moment mu (Debye): 0.4858
Isotropic polarizability alpha (Bohr^3): 92.93
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 1164.6778
Zero-point vibrational energy (Hartree): 0.136439
Internal energy at 0 K (Hartree): -347.601615
Internal energy at 298.15 K (Hartree): -347.593402
Enthalpy at 298.15 K (Hartree): -347.592457
Free energy at 298.15 K (Hartree): -347.634326
Heat capacity at 298.15 K (cal/mol K): 31.479
Atomization energy at 0 K (kcal/mol): -1869.024888847
Atomization energy at 298.15 K (kcal/mol): -1878.9822016591
Atomization enthalpy at 298.15 K (kcal/mol): -1888.464490158
Atomization free energy at 298.15 K (kcal/mol): -1753.923423013