Molecule SMILES: CC(=O)C(C=O)(C=O)O
Rotational constants A, B, C (GHz): 1.89249, 1.52356, 1.43413
Dipole moment mu (Debye): 1.0902
Isotropic polarizability alpha (Bohr^3): 65
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): -0.0686
HOMO-LUMO gap (Hartree): 0.1952
Electronic spatial extent r2 (Bohr^2): 1033.5785
Zero-point vibrational energy (Hartree): 0.106817
Internal energy at 0 K (Hartree): -494.931024
Internal energy at 298.15 K (Hartree): -494.921358
Enthalpy at 298.15 K (Hartree): -494.920413
Free energy at 298.15 K (Hartree): -494.966088
Heat capacity at 298.15 K (cal/mol K): 33.431
Atomization energy at 0 K (kcal/mol): -1529.3712098901
Atomization energy at 298.15 K (kcal/mol): -1536.637136601
Atomization enthalpy at 298.15 K (kcal/mol): -1544.9334330901
Atomization free energy at 298.15 K (kcal/mol): -1428.0931398171