Molecule SMILES: CC1OC(C=O)C2OC12
Rotational constants A, B, C (GHz): 3.36311, 1.24006, 1.05522
Dipole moment mu (Debye): 3.511
Isotropic polarizability alpha (Bohr^3): 68.71
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1150.7181
Zero-point vibrational energy (Hartree): 0.134184
Internal energy at 0 K (Hartree): -458.953685
Internal energy at 298.15 K (Hartree): -458.945374
Enthalpy at 298.15 K (Hartree): -458.94443
Free energy at 298.15 K (Hartree): -458.987278
Heat capacity at 298.15 K (cal/mol K): 30.287
Atomization energy at 0 K (kcal/mol): -1679.9244241881
Atomization energy at 298.15 K (kcal/mol): -1689.818358591
Atomization enthalpy at 298.15 K (kcal/mol): -1699.301274599
Atomization free energy at 298.15 K (kcal/mol): -1564.608350276