Molecule SMILES: CC1=CC(O)CC1CO
Rotational constants A, B, C (GHz): 2.33548, 1.26571, 0.99807
Dipole moment mu (Debye): 1.8921
Isotropic polarizability alpha (Bohr^3): 81.05
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 1277.0047
Zero-point vibrational energy (Hartree): 0.18184
Internal energy at 0 K (Hartree): -424.236773
Internal energy at 298.15 K (Hartree): -424.226954
Enthalpy at 298.15 K (Hartree): -424.22601
Free energy at 298.15 K (Hartree): -424.2716
Heat capacity at 298.15 K (cal/mol K): 36.462
Atomization energy at 0 K (kcal/mol): -1993.5553049151
Atomization energy at 298.15 K (kcal/mol): -2006.057794231
Atomization enthalpy at 298.15 K (kcal/mol): -2017.912694259
Atomization free energy at 298.15 K (kcal/mol): -1852.527677237