Molecule SMILES: O=C1C2C3CC2OC1O3
Rotational constants A, B, C (GHz): 3.23462, 1.77308, 1.77215
Dipole moment mu (Debye): 2.9849
Isotropic polarizability alpha (Bohr^3): 63.26
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.2014
Electronic spatial extent r2 (Bohr^2): 830.1743
Zero-point vibrational energy (Hartree): 0.11506
Internal energy at 0 K (Hartree): -457.756674
Internal energy at 298.15 K (Hartree): -457.750743
Enthalpy at 298.15 K (Hartree): -457.749799
Free energy at 298.15 K (Hartree): -457.786841
Heat capacity at 298.15 K (cal/mol K): 24.554
Atomization energy at 0 K (kcal/mol): -1556.6408685031
Atomization energy at 298.15 K (kcal/mol): -1566.2511688381
Atomization enthalpy at 298.15 K (kcal/mol): -1574.548092836
Atomization free energy at 298.15 K (kcal/mol): -1452.5459105291