Molecule SMILES: CC(O)(C=O)C(=O)CO
Rotational constants A, B, C (GHz): 2.72033, 1.10266, 0.96331
Dipole moment mu (Debye): 2.4904
Isotropic polarizability alpha (Bohr^3): 66.03
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): -0.0569
HOMO-LUMO gap (Hartree): 0.204
Electronic spatial extent r2 (Bohr^2): 1258.3014
Zero-point vibrational energy (Hartree): 0.130056
Internal energy at 0 K (Hartree): -496.110852
Internal energy at 298.15 K (Hartree): -496.100293
Enthalpy at 298.15 K (Hartree): -496.099349
Free energy at 298.15 K (Hartree): -496.147867
Heat capacity at 298.15 K (cal/mol K): 36.386
Atomization energy at 0 K (kcal/mol): -1641.8722784281
Atomization energy at 298.15 K (kcal/mol): -1650.3549450901
Atomization enthalpy at 298.15 K (kcal/mol): -1659.8378610981
Atomization free energy at 298.15 K (kcal/mol): -1528.4475166421