Molecule SMILES: OC1COC(=O)CC1=O
Rotational constants A, B, C (GHz): 3.1162, 1.33152, 0.98273
Dipole moment mu (Debye): 1.5087
Isotropic polarizability alpha (Bohr^3): 62.17
HOMO energy (Hartree): -0.2785
LUMO energy (Hartree): -0.0504
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1122.1665
Zero-point vibrational energy (Hartree): 0.112066
Internal energy at 0 K (Hartree): -494.952571
Internal energy at 298.15 K (Hartree): -494.944584
Enthalpy at 298.15 K (Hartree): -494.94364
Free energy at 298.15 K (Hartree): -494.98587
Heat capacity at 298.15 K (cal/mol K): 29.258
Atomization energy at 0 K (kcal/mol): -1542.8921463131
Atomization energy at 298.15 K (kcal/mol): -1551.211660635
Atomization enthalpy at 298.15 K (kcal/mol): -1559.508584633
Atomization free energy at 298.15 K (kcal/mol): -1440.5065228551