Molecule SMILES: CC1C(O)CC(=O)C1C
Rotational constants A, B, C (GHz): 2.37433, 1.41888, 1.03545
Dipole moment mu (Debye): 2.3117
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1214.2465
Zero-point vibrational energy (Hartree): 0.181403
Internal energy at 0 K (Hartree): -424.264615
Internal energy at 298.15 K (Hartree): -424.255072
Enthalpy at 298.15 K (Hartree): -424.254128
Free energy at 298.15 K (Hartree): -424.298601
Heat capacity at 298.15 K (cal/mol K): 36.249
Atomization energy at 0 K (kcal/mol): -2011.0264104931
Atomization energy at 298.15 K (kcal/mol): -2023.702092293
Atomization enthalpy at 298.15 K (kcal/mol): -2035.556992321
Atomization free energy at 298.15 K (kcal/mol): -1869.471047746