Molecule SMILES: O=COC1OCCC1=O
Rotational constants A, B, C (GHz): 2.9591, 1.14721, 0.92678
Dipole moment mu (Debye): 4.0622
Isotropic polarizability alpha (Bohr^3): 63.5
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): -0.0496
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1228.0134
Zero-point vibrational energy (Hartree): 0.111358
Internal energy at 0 K (Hartree): -494.938701
Internal energy at 298.15 K (Hartree): -494.930413
Enthalpy at 298.15 K (Hartree): -494.929469
Free energy at 298.15 K (Hartree): -494.973105
Heat capacity at 298.15 K (cal/mol K): 28.722
Atomization energy at 0 K (kcal/mol): -1534.1885964831
Atomization energy at 298.15 K (kcal/mol): -1542.319230596
Atomization enthalpy at 298.15 K (kcal/mol): -1550.616154594
Atomization free energy at 298.15 K (kcal/mol): -1432.49637047