Molecule SMILES: O=CC12COC1C(=O)O2
Rotational constants A, B, C (GHz): 3.25766, 1.39813, 1.13104
Dipole moment mu (Debye): 1.4986
Isotropic polarizability alpha (Bohr^3): 59.46
HOMO energy (Hartree): -0.2795
LUMO energy (Hartree): -0.0695
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1017.7475
Zero-point vibrational energy (Hartree): 0.087672
Internal energy at 0 K (Hartree): -493.689855
Internal energy at 298.15 K (Hartree): -493.682476
Enthalpy at 298.15 K (Hartree): -493.681532
Free energy at 298.15 K (Hartree): -493.722233
Heat capacity at 298.15 K (cal/mol K): 26.434
Atomization energy at 0 K (kcal/mol): -1378.3781117831
Atomization energy at 298.15 K (kcal/mol): -1385.3020460891
Atomization enthalpy at 298.15 K (kcal/mol): -1392.4129780771
Atomization free energy at 298.15 K (kcal/mol): -1288.785514308