Molecule SMILES: C#Cc1cc([nH]c1O)O
Rotational constants A, B, C (GHz): 3.29278, 1.21548, 0.88777
Dipole moment mu (Debye): 1.1392
Isotropic polarizability alpha (Bohr^3): 74.37
HOMO energy (Hartree): -0.1729
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2024
Electronic spatial extent r2 (Bohr^2): 1208.8954
Zero-point vibrational energy (Hartree): 0.099552
Internal energy at 0 K (Hartree): -436.686786
Internal energy at 298.15 K (Hartree): -436.678019
Enthalpy at 298.15 K (Hartree): -436.677075
Free energy at 298.15 K (Hartree): -436.719745
Heat capacity at 298.15 K (cal/mol K): 32.909
Atomization energy at 0 K (kcal/mol): -1500.8572009301
Atomization energy at 298.15 K (kcal/mol): -1507.7993329971
Atomization enthalpy at 298.15 K (kcal/mol): -1515.50326099
Atomization free energy at 298.15 K (kcal/mol): -1405.1476457231