Molecule SMILES: CC(=O)OC1COC1=O
Rotational constants A, B, C (GHz): 3.46979, 0.95788, 0.88199
Dipole moment mu (Debye): 3.6293
Isotropic polarizability alpha (Bohr^3): 63.27
HOMO energy (Hartree): -0.2819
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1325.7032
Zero-point vibrational energy (Hartree): 0.11062
Internal energy at 0 K (Hartree): -494.953141
Internal energy at 298.15 K (Hartree): -494.944337
Enthalpy at 298.15 K (Hartree): -494.943393
Free energy at 298.15 K (Hartree): -494.988937
Heat capacity at 298.15 K (cal/mol K): 29.748
Atomization energy at 0 K (kcal/mol): -1543.2498264431
Atomization energy at 298.15 K (kcal/mol): -1551.056665912
Atomization enthalpy at 298.15 K (kcal/mol): -1559.35358991
Atomization free energy at 298.15 K (kcal/mol): -1442.4310929581