Molecule SMILES: CC(O)C1C(O)C1O
Rotational constants A, B, C (GHz): 2.87764, 1.62836, 1.27272
Dipole moment mu (Debye): 2.222
Isotropic polarizability alpha (Bohr^3): 63.99
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0498
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 1006.576
Zero-point vibrational energy (Hartree): 0.151588
Internal energy at 0 K (Hartree): -422.042879
Internal energy at 298.15 K (Hartree): -422.033797
Enthalpy at 298.15 K (Hartree): -422.032853
Free energy at 298.15 K (Hartree): -422.076453
Heat capacity at 298.15 K (cal/mol K): 33.607
Atomization energy at 0 K (kcal/mol): -1639.3998929681
Atomization energy at 298.15 K (kcal/mol): -1649.6979431671
Atomization enthalpy at 298.15 K (kcal/mol): -1659.774482689
Atomization free energy at 298.15 K (kcal/mol): -1519.8280530181