Molecule SMILES: C#Cc1c(c(c[nH]1)O)O
Rotational constants A, B, C (GHz): 3.39106, 1.28746, 0.93317
Dipole moment mu (Debye): 1.713
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.1914
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.1933
Electronic spatial extent r2 (Bohr^2): 1158.4736
Zero-point vibrational energy (Hartree): 0.099434
Internal energy at 0 K (Hartree): -436.681825
Internal energy at 298.15 K (Hartree): -436.672875
Enthalpy at 298.15 K (Hartree): -436.671931
Free energy at 298.15 K (Hartree): -436.714968
Heat capacity at 298.15 K (cal/mol K): 33.121
Atomization energy at 0 K (kcal/mol): -1497.744128781
Atomization energy at 298.15 K (kcal/mol): -1504.571426701
Atomization enthalpy at 298.15 K (kcal/mol): -1512.275354694
Atomization free energy at 298.15 K (kcal/mol): -1402.15003523