Molecule SMILES: C#Cc1c(c[nH]c1O)O
Rotational constants A, B, C (GHz): 2.04327, 1.88797, 0.98128
Dipole moment mu (Debye): 1.6603
Isotropic polarizability alpha (Bohr^3): 73.88
HOMO energy (Hartree): -0.1843
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1108.1871
Zero-point vibrational energy (Hartree): 0.099787
Internal energy at 0 K (Hartree): -436.687048
Internal energy at 298.15 K (Hartree): -436.678339
Enthalpy at 298.15 K (Hartree): -436.677395
Free energy at 298.15 K (Hartree): -436.719932
Heat capacity at 298.15 K (cal/mol K): 32.829
Atomization energy at 0 K (kcal/mol): -1501.021608288
Atomization energy at 298.15 K (kcal/mol): -1508.000135877
Atomization enthalpy at 298.15 K (kcal/mol): -1515.70406387
Atomization free energy at 298.15 K (kcal/mol): -1405.264989906