Molecule SMILES: CC(OC(=O)C=O)C=O
Rotational constants A, B, C (GHz): 3.17716, 0.89786, 0.78749
Dipole moment mu (Debye): 1.2754
Isotropic polarizability alpha (Bohr^3): 64.08
HOMO energy (Hartree): -0.2723
LUMO energy (Hartree): -0.0965
HOMO-LUMO gap (Hartree): 0.1758
Electronic spatial extent r2 (Bohr^2): 1415.6909
Zero-point vibrational energy (Hartree): 0.107851
Internal energy at 0 K (Hartree): -494.936108
Internal energy at 298.15 K (Hartree): -494.926386
Enthalpy at 298.15 K (Hartree): -494.925442
Free energy at 298.15 K (Hartree): -494.9724
Heat capacity at 298.15 K (cal/mol K): 32.12
Atomization energy at 0 K (kcal/mol): -1532.5614656461
Atomization energy at 298.15 K (kcal/mol): -1539.792251853
Atomization enthalpy at 298.15 K (kcal/mol): -1548.089175851
Atomization free energy at 298.15 K (kcal/mol): -1432.053976625