Molecule SMILES: CC(C1CC1)C(C)=O
Rotational constants A, B, C (GHz): 2.92197, 1.51595, 1.18704
Dipole moment mu (Debye): 2.5557
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1098.534
Zero-point vibrational energy (Hartree): 0.174814
Internal energy at 0 K (Hartree): -349.018237
Internal energy at 298.15 K (Hartree): -349.008857
Enthalpy at 298.15 K (Hartree): -349.007913
Free energy at 298.15 K (Hartree): -349.052947
Heat capacity at 298.15 K (cal/mol K): 33.718
Atomization energy at 0 K (kcal/mol): -1896.9459018021
Atomization energy at 298.15 K (kcal/mol): -1908.835314825
Atomization enthalpy at 298.15 K (kcal/mol): -1920.097846357
Atomization free energy at 298.15 K (kcal/mol): -1765.2279976481