Molecule SMILES: Cc1cc(c([nH]1)C#C)O
Rotational constants A, B, C (GHz): 2.98049, 1.25505, 0.88805
Dipole moment mu (Debye): 2.2433
Isotropic polarizability alpha (Bohr^3): 86.32
HOMO energy (Hartree): -0.1843
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.1902
Electronic spatial extent r2 (Bohr^2): 1265.0875
Zero-point vibrational energy (Hartree): 0.122981
Internal energy at 0 K (Hartree): -400.763881
Internal energy at 298.15 K (Hartree): -400.754694
Enthalpy at 298.15 K (Hartree): -400.75375
Free energy at 298.15 K (Hartree): -400.797745
Heat capacity at 298.15 K (cal/mol K): 33.919
Atomization energy at 0 K (kcal/mol): -1685.5682401341
Atomization energy at 298.15 K (kcal/mol): -1694.024551418
Atomization enthalpy at 298.15 K (kcal/mol): -1702.9144714211
Atomization free energy at 298.15 K (kcal/mol): -1577.3116424721