Molecule SMILES: O=CC12OCC1C1OC21
Rotational constants A, B, C (GHz): 2.80161, 1.73539, 1.35064
Dipole moment mu (Debye): 2.4362
Isotropic polarizability alpha (Bohr^3): 64.83
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0483
HOMO-LUMO gap (Hartree): 0.2025
Electronic spatial extent r2 (Bohr^2): 939.2594
Zero-point vibrational energy (Hartree): 0.111251
Internal energy at 0 K (Hartree): -457.687894
Internal energy at 298.15 K (Hartree): -457.6807
Enthalpy at 298.15 K (Hartree): -457.679755
Free energy at 298.15 K (Hartree): -457.719763
Heat capacity at 298.15 K (cal/mol K): 27.198
Atomization energy at 0 K (kcal/mol): -1513.480799483
Atomization energy at 298.15 K (kcal/mol): -1522.298555951
Atomization enthalpy at 298.15 K (kcal/mol): -1530.59485244
Atomization free energy at 298.15 K (kcal/mol): -1410.453861827