Molecule SMILES: CC1(O)C2OC1C1OC21
Rotational constants A, B, C (GHz): 2.89828, 1.90643, 1.48415
Dipole moment mu (Debye): 1.5753
Isotropic polarizability alpha (Bohr^3): 65.91
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0528
HOMO-LUMO gap (Hartree): 0.3025
Electronic spatial extent r2 (Bohr^2): 907.026
Zero-point vibrational energy (Hartree): 0.135871
Internal energy at 0 K (Hartree): -458.896384
Internal energy at 298.15 K (Hartree): -458.889389
Enthalpy at 298.15 K (Hartree): -458.888445
Free energy at 298.15 K (Hartree): -458.927266
Heat capacity at 298.15 K (cal/mol K): 29.187
Atomization energy at 0 K (kcal/mol): -1643.9675309791
Atomization energy at 298.15 K (kcal/mol): -1654.687267226
Atomization enthalpy at 298.15 K (kcal/mol): -1664.170183234
Atomization free energy at 298.15 K (kcal/mol): -1526.950280168