Molecule SMILES: C#Cc1c[nH]c(c1O)O
Rotational constants A, B, C (GHz): 3.40469, 1.28514, 0.93298
Dipole moment mu (Debye): 0.8793
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.1791
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.191
Electronic spatial extent r2 (Bohr^2): 1157.7932
Zero-point vibrational energy (Hartree): 0.099368
Internal energy at 0 K (Hartree): -436.681391
Internal energy at 298.15 K (Hartree): -436.672436
Enthalpy at 298.15 K (Hartree): -436.671491
Free energy at 298.15 K (Hartree): -436.714558
Heat capacity at 298.15 K (cal/mol K): 33.162
Atomization energy at 0 K (kcal/mol): -1497.4717898751
Atomization energy at 298.15 K (kcal/mol): -1504.29595025
Atomization enthalpy at 298.15 K (kcal/mol): -1511.999250734
Atomization free energy at 298.15 K (kcal/mol): -1401.8927565401