Molecule SMILES: C(=O)C(=O)C=O
Rotational constants A, B, C (GHz): 10.85937, 2.22469, 1.84643
Dipole moment mu (Debye): 3.4458
Isotropic polarizability alpha (Bohr^3): 37.46
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.1455
HOMO-LUMO gap (Hartree): 0.1151
Electronic spatial extent r2 (Bohr^2): 583.5476
Zero-point vibrational energy (Hartree): 0.045968
Internal energy at 0 K (Hartree): -341.097446
Internal energy at 298.15 K (Hartree): -341.091177
Enthalpy at 298.15 K (Hartree): -341.090233
Free energy at 298.15 K (Hartree): -341.128555
Heat capacity at 298.15 K (cal/mol K): 18.951
Atomization energy at 0 K (kcal/mol): -855.198758123
Atomization energy at 298.15 K (kcal/mol): -858.375208681
Atomization enthalpy at 298.15 K (kcal/mol): -862.523043171
Atomization free energy at 298.15 K (kcal/mol): -805.818192386