Molecule SMILES: CC1C2OC(=O)C(C)C12
Rotational constants A, B, C (GHz): 2.28252, 1.65631, 1.38204
Dipole moment mu (Debye): 4.0472
Isotropic polarizability alpha (Bohr^3): 74.19
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1043.7405
Zero-point vibrational energy (Hartree): 0.159568
Internal energy at 0 K (Hartree): -423.062908
Internal energy at 298.15 K (Hartree): -423.054506
Enthalpy at 298.15 K (Hartree): -423.053561
Free energy at 298.15 K (Hartree): -423.095729
Heat capacity at 298.15 K (cal/mol K): 32.024
Atomization energy at 0 K (kcal/mol): -1884.796072544
Atomization energy at 298.15 K (kcal/mol): -1896.410636625
Atomization enthalpy at 298.15 K (kcal/mol): -1907.078917134
Atomization free energy at 298.15 K (kcal/mol): -1755.880623584