Molecule SMILES: CC(O)C(O)CC1CO1
Rotational constants A, B, C (GHz): 3.09624, 0.84513, 0.7403
Dipole moment mu (Debye): 1.6762
Isotropic polarizability alpha (Bohr^3): 75.35
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.064
HOMO-LUMO gap (Hartree): 0.3168
Electronic spatial extent r2 (Bohr^2): 1589.4469
Zero-point vibrational energy (Hartree): 0.179528
Internal energy at 0 K (Hartree): -461.335052
Internal energy at 298.15 K (Hartree): -461.324593
Enthalpy at 298.15 K (Hartree): -461.323648
Free energy at 298.15 K (Hartree): -461.371119
Heat capacity at 298.15 K (cal/mol K): 37.935
Atomization energy at 0 K (kcal/mol): -1918.5504091631
Atomization energy at 298.15 K (kcal/mol): -1930.65066521
Atomization enthalpy at 298.15 K (kcal/mol): -1942.504937729
Atomization free energy at 298.15 K (kcal/mol): -1778.0448689731