Molecule SMILES: O=COCC(=O)C1CO1
Rotational constants A, B, C (GHz): 4.63011, 0.81733, 0.75956
Dipole moment mu (Debye): 5.6174
Isotropic polarizability alpha (Bohr^3): 63.74
HOMO energy (Hartree): -0.2723
LUMO energy (Hartree): -0.0528
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1439.7139
Zero-point vibrational energy (Hartree): 0.109557
Internal energy at 0 K (Hartree): -494.898732
Internal energy at 298.15 K (Hartree): -494.889824
Enthalpy at 298.15 K (Hartree): -494.888879
Free energy at 298.15 K (Hartree): -494.933929
Heat capacity at 298.15 K (cal/mol K): 30.229
Atomization energy at 0 K (kcal/mol): -1509.1076892621
Atomization energy at 298.15 K (kcal/mol): -1516.849267795
Atomization enthalpy at 298.15 K (kcal/mol): -1525.145564284
Atomization free energy at 298.15 K (kcal/mol): -1407.913077886