Molecule SMILES: CCC(O)C(O)C1CO1
Rotational constants A, B, C (GHz): 3.42531, 0.89336, 0.79306
Dipole moment mu (Debye): 1.7356
Isotropic polarizability alpha (Bohr^3): 75.12
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.3175
Electronic spatial extent r2 (Bohr^2): 1513.2164
Zero-point vibrational energy (Hartree): 0.180318
Internal energy at 0 K (Hartree): -461.33813
Internal energy at 298.15 K (Hartree): -461.327969
Enthalpy at 298.15 K (Hartree): -461.327025
Free energy at 298.15 K (Hartree): -461.37348
Heat capacity at 298.15 K (cal/mol K): 37.301
Atomization energy at 0 K (kcal/mol): -1920.4818818651
Atomization energy at 298.15 K (kcal/mol): -1932.769135594
Atomization enthalpy at 298.15 K (kcal/mol): -1944.624035622
Atomization free energy at 298.15 K (kcal/mol): -1779.526417722