Molecule SMILES: OCC(=O)C1(O)CC1O
Rotational constants A, B, C (GHz): 2.64535, 1.23122, 0.96865
Dipole moment mu (Debye): 3.4288
Isotropic polarizability alpha (Bohr^3): 66.94
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1218.5736
Zero-point vibrational energy (Hartree): 0.132665
Internal energy at 0 K (Hartree): -496.090176
Internal energy at 298.15 K (Hartree): -496.080936
Enthalpy at 298.15 K (Hartree): -496.079992
Free energy at 298.15 K (Hartree): -496.124051
Heat capacity at 298.15 K (cal/mol K): 34.701
Atomization energy at 0 K (kcal/mol): -1628.8979023441
Atomization energy at 298.15 K (kcal/mol): -1638.208253377
Atomization enthalpy at 298.15 K (kcal/mol): -1647.691169385
Atomization free energy at 298.15 K (kcal/mol): -1513.5027622981