Molecule SMILES: OC(C1CO1)C(=O)C=O
Rotational constants A, B, C (GHz): 2.43298, 1.32509, 1.05343
Dipole moment mu (Debye): 1.0486
Isotropic polarizability alpha (Bohr^3): 62.9
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): -0.1135
HOMO-LUMO gap (Hartree): 0.1562
Electronic spatial extent r2 (Bohr^2): 1143.303
Zero-point vibrational energy (Hartree): 0.109288
Internal energy at 0 K (Hartree): -494.880936
Internal energy at 298.15 K (Hartree): -494.871986
Enthalpy at 298.15 K (Hartree): -494.871042
Free energy at 298.15 K (Hartree): -494.915482
Heat capacity at 298.15 K (cal/mol K): 31.117
Atomization energy at 0 K (kcal/mol): -1497.9405390981
Atomization energy at 298.15 K (kcal/mol): -1505.655762253
Atomization enthalpy at 298.15 K (kcal/mol): -1513.952686251
Atomization free energy at 298.15 K (kcal/mol): -1396.337419363