Molecule SMILES: CC1C2OC(C)C(=O)C12
Rotational constants A, B, C (GHz): 2.292, 1.57525, 1.35874
Dipole moment mu (Debye): 2.0172
Isotropic polarizability alpha (Bohr^3): 75.75
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1067.4689
Zero-point vibrational energy (Hartree): 0.15824
Internal energy at 0 K (Hartree): -423.038146
Internal energy at 298.15 K (Hartree): -423.02943
Enthalpy at 298.15 K (Hartree): -423.028486
Free energy at 298.15 K (Hartree): -423.07149
Heat capacity at 298.15 K (cal/mol K): 32.719
Atomization energy at 0 K (kcal/mol): -1869.2576946861
Atomization energy at 298.15 K (kcal/mol): -1880.675220941
Atomization enthalpy at 298.15 K (kcal/mol): -1891.344128959
Atomization free energy at 298.15 K (kcal/mol): -1740.670432933