Molecule SMILES: CC1(C)C2C(O)C2C1=O
Rotational constants A, B, C (GHz): 2.25612, 1.5753, 1.38709
Dipole moment mu (Debye): 2.7819
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0102
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1058.7389
Zero-point vibrational energy (Hartree): 0.157181
Internal energy at 0 K (Hartree): -423.01737
Internal energy at 298.15 K (Hartree): -423.008242
Enthalpy at 298.15 K (Hartree): -423.007298
Free energy at 298.15 K (Hartree): -423.050607
Heat capacity at 298.15 K (cal/mol K): 34.753
Atomization energy at 0 K (kcal/mol): -1856.2205677021
Atomization energy at 298.15 K (kcal/mol): -1867.3795602491
Atomization enthalpy at 298.15 K (kcal/mol): -1878.048468267
Atomization free energy at 298.15 K (kcal/mol): -1727.5661624861