Molecule SMILES: C#Cc1c(cc([nH]1)O)O
Rotational constants A, B, C (GHz): 3.02641, 1.27075, 0.89497
Dipole moment mu (Debye): 1.5274
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.1771
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.1928
Electronic spatial extent r2 (Bohr^2): 1200.8192
Zero-point vibrational energy (Hartree): 0.09956
Internal energy at 0 K (Hartree): -436.688041
Internal energy at 298.15 K (Hartree): -436.679251
Enthalpy at 298.15 K (Hartree): -436.678307
Free energy at 298.15 K (Hartree): -436.721041
Heat capacity at 298.15 K (cal/mol K): 32.885
Atomization energy at 0 K (kcal/mol): -1501.6447247251
Atomization energy at 298.15 K (kcal/mol): -1508.572424085
Atomization enthalpy at 298.15 K (kcal/mol): -1516.276352078
Atomization free energy at 298.15 K (kcal/mol): -1405.9608973871