Molecule SMILES: OC1C(O)C1COC=O
Rotational constants A, B, C (GHz): 3.36486, 0.92903, 0.83552
Dipole moment mu (Debye): 4.619
Isotropic polarizability alpha (Bohr^3): 65.64
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1363.8828
Zero-point vibrational energy (Hartree): 0.133793
Internal energy at 0 K (Hartree): -496.085053
Internal energy at 298.15 K (Hartree): -496.075615
Enthalpy at 298.15 K (Hartree): -496.074671
Free energy at 298.15 K (Hartree): -496.120657
Heat capacity at 298.15 K (cal/mol K): 33.27
Atomization energy at 0 K (kcal/mol): -1625.6831737371
Atomization energy at 298.15 K (kcal/mol): -1634.8692779881
Atomization enthalpy at 298.15 K (kcal/mol): -1644.352193996
Atomization free energy at 298.15 K (kcal/mol): -1511.372996752