Molecule SMILES: CC1OCOC(=O)C1O
Rotational constants A, B, C (GHz): 2.02272, 1.96621, 1.19968
Dipole moment mu (Debye): 2.8042
Isotropic polarizability alpha (Bohr^3): 63.92
HOMO energy (Hartree): -0.2815
LUMO energy (Hartree): -0.0051
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 1039.8306
Zero-point vibrational energy (Hartree): 0.136024
Internal energy at 0 K (Hartree): -496.133519
Internal energy at 298.15 K (Hartree): -496.125261
Enthalpy at 298.15 K (Hartree): -496.124317
Free energy at 298.15 K (Hartree): -496.166634
Heat capacity at 298.15 K (cal/mol K): 30.972
Atomization energy at 0 K (kcal/mol): -1656.0960249311
Atomization energy at 298.15 K (kcal/mol): -1666.022589802
Atomization enthalpy at 298.15 K (kcal/mol): -1675.50550581
Atomization free energy at 298.15 K (kcal/mol): -1540.223978045