Molecule SMILES: CC(=O)C1OCC2OC12
Rotational constants A, B, C (GHz): 3.14135, 1.37627, 1.14066
Dipole moment mu (Debye): 4.4264
Isotropic polarizability alpha (Bohr^3): 68.51
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0127
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1096.8023
Zero-point vibrational energy (Hartree): 0.134181
Internal energy at 0 K (Hartree): -458.954797
Internal energy at 298.15 K (Hartree): -458.946374
Enthalpy at 298.15 K (Hartree): -458.94543
Free energy at 298.15 K (Hartree): -458.988916
Heat capacity at 298.15 K (cal/mol K): 30.239
Atomization energy at 0 K (kcal/mol): -1680.6222141961
Atomization energy at 298.15 K (kcal/mol): -1690.445867591
Atomization enthalpy at 298.15 K (kcal/mol): -1699.928783599
Atomization free energy at 298.15 K (kcal/mol): -1565.6362100181