Molecule SMILES: OC(CC=O)C=O
Rotational constants A, B, C (GHz): 7.64386, 1.31224, 1.17848
Dipole moment mu (Debye): 1.7229
Isotropic polarizability alpha (Bohr^3): 52.54
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.0521
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 928.2898
Zero-point vibrational energy (Hartree): 0.0986
Internal energy at 0 K (Hartree): -381.602419
Internal energy at 298.15 K (Hartree): -381.594748
Enthalpy at 298.15 K (Hartree): -381.593803
Free energy at 298.15 K (Hartree): -381.635231
Heat capacity at 298.15 K (cal/mol K): 25.572
Atomization energy at 0 K (kcal/mol): -1267.540569604
Atomization energy at 298.15 K (kcal/mol): -1274.280643773
Atomization enthalpy at 298.15 K (kcal/mol): -1281.39220327
Atomization free energy at 298.15 K (kcal/mol): -1183.359609745