Molecule SMILES: O=CC1OC(=O)C2OC12
Rotational constants A, B, C (GHz): 3.6552, 1.29543, 1.05708
Dipole moment mu (Debye): 2.7145
Isotropic polarizability alpha (Bohr^3): 58.38
HOMO energy (Hartree): -0.2712
LUMO energy (Hartree): -0.0528
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1055.742
Zero-point vibrational energy (Hartree): 0.087906
Internal energy at 0 K (Hartree): -493.712379
Internal energy at 298.15 K (Hartree): -493.704998
Enthalpy at 298.15 K (Hartree): -493.704054
Free energy at 298.15 K (Hartree): -493.745224
Heat capacity at 298.15 K (cal/mol K): 26.223
Atomization energy at 0 K (kcal/mol): -1392.5121244991
Atomization energy at 298.15 K (kcal/mol): -1399.434803787
Atomization enthalpy at 298.15 K (kcal/mol): -1406.545735775
Atomization free energy at 298.15 K (kcal/mol): -1303.2125737271