Molecule SMILES: COc1cc(oc1)C#C
Rotational constants A, B, C (GHz): 6.86437, 0.87259, 0.77802
Dipole moment mu (Debye): 1.5421
Isotropic polarizability alpha (Bohr^3): 81.6
HOMO energy (Hartree): -0.2087
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.1893
Electronic spatial extent r2 (Bohr^2): 1403.0537
Zero-point vibrational energy (Hartree): 0.111329
Internal energy at 0 K (Hartree): -420.607752
Internal energy at 298.15 K (Hartree): -420.599423
Enthalpy at 298.15 K (Hartree): -420.598479
Free energy at 298.15 K (Hartree): -420.64077
Heat capacity at 298.15 K (cal/mol K): 30.73
Atomization energy at 0 K (kcal/mol): -1599.8668259681
Atomization energy at 298.15 K (kcal/mol): -1607.9729872301
Atomization enthalpy at 298.15 K (kcal/mol): -1616.269911228
Atomization free energy at 298.15 K (kcal/mol): -1497.816919825