Molecule SMILES: CC1OC(C=O)C(=O)O1
Rotational constants A, B, C (GHz): 2.93558, 1.28813, 0.9725
Dipole moment mu (Debye): 4.5373
Isotropic polarizability alpha (Bohr^3): 63.06
HOMO energy (Hartree): -0.2727
LUMO energy (Hartree): -0.0519
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1173.1685
Zero-point vibrational energy (Hartree): 0.110283
Internal energy at 0 K (Hartree): -494.946405
Internal energy at 298.15 K (Hartree): -494.937935
Enthalpy at 298.15 K (Hartree): -494.93699
Free energy at 298.15 K (Hartree): -494.980515
Heat capacity at 298.15 K (cal/mol K): 29.602
Atomization energy at 0 K (kcal/mol): -1539.0229258191
Atomization energy at 298.15 K (kcal/mol): -1547.039353294
Atomization enthalpy at 298.15 K (kcal/mol): -1555.3356497831
Atomization free energy at 298.15 K (kcal/mol): -1437.14621216