Molecule SMILES: CC1OC1(C=O)C=O
Rotational constants A, B, C (GHz): 2.96013, 1.78425, 1.34177
Dipole moment mu (Debye): 2.7999
Isotropic polarizability alpha (Bohr^3): 60.3
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.0617
HOMO-LUMO gap (Hartree): 0.1956
Electronic spatial extent r2 (Bohr^2): 919.8843
Zero-point vibrational energy (Hartree): 0.103321
Internal energy at 0 K (Hartree): -419.671171
Internal energy at 298.15 K (Hartree): -419.663
Enthalpy at 298.15 K (Hartree): -419.662056
Free energy at 298.15 K (Hartree): -419.703795
Heat capacity at 298.15 K (cal/mol K): 28.44
Atomization energy at 0 K (kcal/mol): -1406.8350174241
Atomization energy at 298.15 K (kcal/mol): -1414.150517346
Atomization enthalpy at 298.15 K (kcal/mol): -1421.855072848
Atomization free energy at 298.15 K (kcal/mol): -1313.4089674681