Molecule SMILES: C1C=CC(=O)COC1=O
Rotational constants A, B, C (GHz): 2.74764, 1.53423, 1.13404
Dipole moment mu (Debye): 3.1291
Isotropic polarizability alpha (Bohr^3): 68.8
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0706
HOMO-LUMO gap (Hartree): 0.1859
Electronic spatial extent r2 (Bohr^2): 1046.2124
Zero-point vibrational energy (Hartree): 0.112677
Internal energy at 0 K (Hartree): -457.804928
Internal energy at 298.15 K (Hartree): -457.797278
Enthalpy at 298.15 K (Hartree): -457.796334
Free energy at 298.15 K (Hartree): -457.83765
Heat capacity at 298.15 K (cal/mol K): 28.253
Atomization energy at 0 K (kcal/mol): -1586.9206877891
Atomization energy at 298.15 K (kcal/mol): -1595.452300153
Atomization enthalpy at 298.15 K (kcal/mol): -1603.749224151
Atomization free energy at 298.15 K (kcal/mol): -1484.42901531