Molecule SMILES: OC1C(CC=O)OC1=O
Rotational constants A, B, C (GHz): 3.39852, 0.96443, 0.81218
Dipole moment mu (Debye): 2.8373
Isotropic polarizability alpha (Bohr^3): 62.64
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1337.3203
Zero-point vibrational energy (Hartree): 0.109891
Internal energy at 0 K (Hartree): -494.920936
Internal energy at 298.15 K (Hartree): -494.911887
Enthalpy at 298.15 K (Hartree): -494.910943
Free energy at 298.15 K (Hartree): -494.956284
Heat capacity at 298.15 K (cal/mol K): 30.645
Atomization energy at 0 K (kcal/mol): -1523.0408990981
Atomization energy at 298.15 K (kcal/mol): -1530.693998862
Atomization enthalpy at 298.15 K (kcal/mol): -1538.99092286
Atomization free energy at 298.15 K (kcal/mol): -1421.9410415811