Molecule SMILES: CCC1OCC(CO)O1
Rotational constants A, B, C (GHz): 3.07495, 1.00821, 0.85592
Dipole moment mu (Debye): 1.751
Isotropic polarizability alpha (Bohr^3): 75.11
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0885
HOMO-LUMO gap (Hartree): 0.3413
Electronic spatial extent r2 (Bohr^2): 1427.1921
Zero-point vibrational energy (Hartree): 0.182258
Internal energy at 0 K (Hartree): -461.368663
Internal energy at 298.15 K (Hartree): -461.359145
Enthalpy at 298.15 K (Hartree): -461.358201
Free energy at 298.15 K (Hartree): -461.403849
Heat capacity at 298.15 K (cal/mol K): 34.687
Atomization energy at 0 K (kcal/mol): -1939.6416141621
Atomization energy at 298.15 K (kcal/mol): -1952.3323561781
Atomization enthalpy at 298.15 K (kcal/mol): -1964.1872562061
Atomization free energy at 298.15 K (kcal/mol): -1798.583238543