Molecule SMILES: CCC12C(O)C1CC2=O
Rotational constants A, B, C (GHz): 2.11327, 1.53964, 1.20474
Dipole moment mu (Debye): 2.8745
Isotropic polarizability alpha (Bohr^3): 76.3
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1137.5866
Zero-point vibrational energy (Hartree): 0.157771
Internal energy at 0 K (Hartree): -423.020165
Internal energy at 298.15 K (Hartree): -423.011036
Enthalpy at 298.15 K (Hartree): -423.010091
Free energy at 298.15 K (Hartree): -423.054168
Heat capacity at 298.15 K (cal/mol K): 34.007
Atomization energy at 0 K (kcal/mol): -1857.9744553571
Atomization energy at 298.15 K (kcal/mol): -1869.132820395
Atomization enthalpy at 298.15 K (kcal/mol): -1879.801100904
Atomization free energy at 298.15 K (kcal/mol): -1729.800722035