Molecule SMILES: CC(=O)C1OCOC1=O
Rotational constants A, B, C (GHz): 2.47428, 1.6349, 1.15642
Dipole moment mu (Debye): 1.6016
Isotropic polarizability alpha (Bohr^3): 61.62
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1046.2328
Zero-point vibrational energy (Hartree): 0.111266
Internal energy at 0 K (Hartree): -494.950729
Internal energy at 298.15 K (Hartree): -494.942382
Enthalpy at 298.15 K (Hartree): -494.941438
Free energy at 298.15 K (Hartree): -494.984402
Heat capacity at 298.15 K (cal/mol K): 29.228
Atomization energy at 0 K (kcal/mol): -1541.7362747351
Atomization energy at 298.15 K (kcal/mol): -1549.829885817
Atomization enthalpy at 298.15 K (kcal/mol): -1558.1268098151
Atomization free energy at 298.15 K (kcal/mol): -1439.585339643