Molecule SMILES: CC12OC(C=C1)C(=O)O2
Rotational constants A, B, C (GHz): 2.97106, 1.8058, 1.47068
Dipole moment mu (Debye): 3.7762
Isotropic polarizability alpha (Bohr^3): 64.27
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 905.8667
Zero-point vibrational energy (Hartree): 0.112645
Internal energy at 0 K (Hartree): -457.793238
Internal energy at 298.15 K (Hartree): -457.786304
Enthalpy at 298.15 K (Hartree): -457.78536
Free energy at 298.15 K (Hartree): -457.824303
Heat capacity at 298.15 K (cal/mol K): 27.635
Atomization energy at 0 K (kcal/mol): -1579.5851075791
Atomization energy at 298.15 K (kcal/mol): -1588.566016387
Atomization enthalpy at 298.15 K (kcal/mol): -1596.8629403851
Atomization free energy at 298.15 K (kcal/mol): -1476.0536526871