Molecule SMILES: CC1C2COC12C(C)=O
Rotational constants A, B, C (GHz): 2.62759, 1.37653, 1.14964
Dipole moment mu (Debye): 2.2255
Isotropic polarizability alpha (Bohr^3): 77.4
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1158.8509
Zero-point vibrational energy (Hartree): 0.156936
Internal energy at 0 K (Hartree): -423.010523
Internal energy at 298.15 K (Hartree): -423.001306
Enthalpy at 298.15 K (Hartree): -423.000362
Free energy at 298.15 K (Hartree): -423.044755
Heat capacity at 298.15 K (cal/mol K): 33.715
Atomization energy at 0 K (kcal/mol): -1851.924013579
Atomization energy at 298.15 K (kcal/mol): -1863.027157825
Atomization enthalpy at 298.15 K (kcal/mol): -1873.696065843
Atomization free energy at 298.15 K (kcal/mol): -1723.893979818