Molecule SMILES: C#Cc1cc(c([nH]1)O)O
Rotational constants A, B, C (GHz): 3.88133, 1.08423, 0.84877
Dipole moment mu (Debye): 1.4785
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.1776
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.1837
Electronic spatial extent r2 (Bohr^2): 1259.4225
Zero-point vibrational energy (Hartree): 0.099547
Internal energy at 0 K (Hartree): -436.681535
Internal energy at 298.15 K (Hartree): -436.672771
Enthalpy at 298.15 K (Hartree): -436.671827
Free energy at 298.15 K (Hartree): -436.714534
Heat capacity at 298.15 K (cal/mol K): 32.755
Atomization energy at 0 K (kcal/mol): -1497.5621511711
Atomization energy at 298.15 K (kcal/mol): -1504.506165765
Atomization enthalpy at 298.15 K (kcal/mol): -1512.210093758
Atomization free energy at 298.15 K (kcal/mol): -1401.877696324