Molecule SMILES: C(CO)C(C=O)C=O
Rotational constants A, B, C (GHz): 2.56021, 1.22826, 0.88615
Dipole moment mu (Debye): 2.7305
Isotropic polarizability alpha (Bohr^3): 63.5
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0581
HOMO-LUMO gap (Hartree): 0.1983
Electronic spatial extent r2 (Bohr^2): 1244.4883
Zero-point vibrational energy (Hartree): 0.126612
Internal energy at 0 K (Hartree): -420.879851
Internal energy at 298.15 K (Hartree): -420.870359
Enthalpy at 298.15 K (Hartree): -420.869415
Free energy at 298.15 K (Hartree): -420.915784
Heat capacity at 298.15 K (cal/mol K): 31.159
Atomization energy at 0 K (kcal/mol): -1537.44097563
Atomization energy at 298.15 K (kcal/mol): -1545.704641651
Atomization enthalpy at 298.15 K (kcal/mol): -1554.595189163
Atomization free energy at 298.15 K (kcal/mol): -1432.720391183