Molecule SMILES: CCC(=O)C1CC(=O)O1
Rotational constants A, B, C (GHz): 3.38952, 0.9859, 0.85596
Dipole moment mu (Debye): 1.3021
Isotropic polarizability alpha (Bohr^3): 69.01
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1357.8222
Zero-point vibrational energy (Hartree): 0.133665
Internal energy at 0 K (Hartree): -459.010662
Internal energy at 298.15 K (Hartree): -459.00156
Enthalpy at 298.15 K (Hartree): -459.000615
Free energy at 298.15 K (Hartree): -459.046078
Heat capacity at 298.15 K (cal/mol K): 31.905
Atomization energy at 0 K (kcal/mol): -1715.6780044811
Atomization energy at 298.15 K (kcal/mol): -1725.075579265
Atomization enthalpy at 298.15 K (kcal/mol): -1734.557867764
Atomization free energy at 298.15 K (kcal/mol): -1601.5058794761