Molecule SMILES: C1C(=O)C(=O)COCO1
Rotational constants A, B, C (GHz): 2.37627, 1.69644, 1.25675
Dipole moment mu (Debye): 3.666
Isotropic polarizability alpha (Bohr^3): 61.77
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0689
HOMO-LUMO gap (Hartree): 0.1683
Electronic spatial extent r2 (Bohr^2): 1000.5398
Zero-point vibrational energy (Hartree): 0.111874
Internal energy at 0 K (Hartree): -494.910012
Internal energy at 298.15 K (Hartree): -494.902129
Enthalpy at 298.15 K (Hartree): -494.901185
Free energy at 298.15 K (Hartree): -494.943087
Heat capacity at 298.15 K (cal/mol K): 28.582
Atomization energy at 0 K (kcal/mol): -1516.1859907821
Atomization energy at 298.15 K (kcal/mol): -1524.57076604
Atomization enthalpy at 298.15 K (kcal/mol): -1532.867690038
Atomization free energy at 298.15 K (kcal/mol): -1413.6598053081