Molecule SMILES: CC1CC2C(O)C12C=O
Rotational constants A, B, C (GHz): 2.26113, 1.41811, 1.23188
Dipole moment mu (Debye): 2.9971
Isotropic polarizability alpha (Bohr^3): 77.4
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1129.1383
Zero-point vibrational energy (Hartree): 0.15761
Internal energy at 0 K (Hartree): -423.008319
Internal energy at 298.15 K (Hartree): -422.999242
Enthalpy at 298.15 K (Hartree): -422.998298
Free energy at 298.15 K (Hartree): -423.041785
Heat capacity at 298.15 K (cal/mol K): 33.928
Atomization energy at 0 K (kcal/mol): -1850.540983743
Atomization energy at 298.15 K (kcal/mol): -1861.731979249
Atomization enthalpy at 298.15 K (kcal/mol): -1872.400887267
Atomization free energy at 298.15 K (kcal/mol): -1722.0302780881