Molecule SMILES: CC1C2C(=O)COC12C
Rotational constants A, B, C (GHz): 2.30666, 1.53105, 1.31488
Dipole moment mu (Debye): 2.5286
Isotropic polarizability alpha (Bohr^3): 76.3
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1087.0125
Zero-point vibrational energy (Hartree): 0.157843
Internal energy at 0 K (Hartree): -423.041545
Internal energy at 298.15 K (Hartree): -423.032706
Enthalpy at 298.15 K (Hartree): -423.031762
Free energy at 298.15 K (Hartree): -423.074869
Heat capacity at 298.15 K (cal/mol K): 33.221
Atomization energy at 0 K (kcal/mol): -1871.3905977771
Atomization energy at 298.15 K (kcal/mol): -1882.7309404251
Atomization enthalpy at 298.15 K (kcal/mol): -1893.3998484431
Atomization free energy at 298.15 K (kcal/mol): -1742.790785844