Molecule SMILES: CC1(O)C(O)C1OC=O
Rotational constants A, B, C (GHz): 2.45712, 1.14169, 0.98335
Dipole moment mu (Debye): 2.9753
Isotropic polarizability alpha (Bohr^3): 65.9
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 1244.6068
Zero-point vibrational energy (Hartree): 0.131656
Internal energy at 0 K (Hartree): -496.089468
Internal energy at 298.15 K (Hartree): -496.079481
Enthalpy at 298.15 K (Hartree): -496.078537
Free energy at 298.15 K (Hartree): -496.124597
Heat capacity at 298.15 K (cal/mol K): 35.246
Atomization energy at 0 K (kcal/mol): -1628.4536259721
Atomization energy at 298.15 K (kcal/mol): -1637.295227782
Atomization enthalpy at 298.15 K (kcal/mol): -1646.77814379
Atomization free energy at 298.15 K (kcal/mol): -1513.845382212