Molecule SMILES: OC1C2OC1(C=O)C2=O
Rotational constants A, B, C (GHz): 2.09546, 1.80013, 1.18928
Dipole moment mu (Debye): 2.7052
Isotropic polarizability alpha (Bohr^3): 61.32
HOMO energy (Hartree): -0.2687
LUMO energy (Hartree): -0.0558
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1003.7647
Zero-point vibrational energy (Hartree): 0.086193
Internal energy at 0 K (Hartree): -493.6302
Internal energy at 298.15 K (Hartree): -493.622379
Enthalpy at 298.15 K (Hartree): -493.621435
Free energy at 298.15 K (Hartree): -493.663025
Heat capacity at 298.15 K (cal/mol K): 28.272
Atomization energy at 0 K (kcal/mol): -1340.9440623881
Atomization energy at 298.15 K (kcal/mol): -1347.590637716
Atomization enthalpy at 298.15 K (kcal/mol): -1354.701569704
Atomization free energy at 298.15 K (kcal/mol): -1251.631961436