Molecule SMILES: Cc1cc(c[nH]1)C#C
Rotational constants A, B, C (GHz): 6.66533, 1.25596, 1.06383
Dipole moment mu (Debye): 3.0428
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.1982
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1076.1494
Zero-point vibrational energy (Hartree): 0.118936
Internal energy at 0 K (Hartree): -325.542935
Internal energy at 298.15 K (Hartree): -325.535178
Enthalpy at 298.15 K (Hartree): -325.534233
Free energy at 298.15 K (Hartree): -325.574813
Heat capacity at 298.15 K (cal/mol K): 29.057
Atomization energy at 0 K (kcal/mol): -1587.446540331
Atomization energy at 298.15 K (kcal/mol): -1595.911636741
Atomization enthalpy at 298.15 K (kcal/mol): -1604.208560739
Atomization free energy at 298.15 K (kcal/mol): -1487.3268518721