Molecule SMILES: OC12COC1C(=O)C=C2
Rotational constants A, B, C (GHz): 2.80766, 1.62192, 1.31658
Dipole moment mu (Debye): 5.0613
Isotropic polarizability alpha (Bohr^3): 67.56
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0641
HOMO-LUMO gap (Hartree): 0.1748
Electronic spatial extent r2 (Bohr^2): 967.8255
Zero-point vibrational energy (Hartree): 0.112179
Internal energy at 0 K (Hartree): -457.758709
Internal energy at 298.15 K (Hartree): -457.751107
Enthalpy at 298.15 K (Hartree): -457.750163
Free energy at 298.15 K (Hartree): -457.790867
Heat capacity at 298.15 K (cal/mol K): 28.548
Atomization energy at 0 K (kcal/mol): -1557.9178493181
Atomization energy at 298.15 K (kcal/mol): -1566.479582114
Atomization enthalpy at 298.15 K (kcal/mol): -1574.776506112
Atomization free energy at 298.15 K (kcal/mol): -1455.072261763