Molecule SMILES: CC(=O)C12CC(CC1)O2
Rotational constants A, B, C (GHz): 3.21624, 1.34569, 1.21751
Dipole moment mu (Debye): 2.0936
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1099.3879
Zero-point vibrational energy (Hartree): 0.158918
Internal energy at 0 K (Hartree): -423.029923
Internal energy at 298.15 K (Hartree): -423.0216
Enthalpy at 298.15 K (Hartree): -423.020655
Free energy at 298.15 K (Hartree): -423.063748
Heat capacity at 298.15 K (cal/mol K): 31.54
Atomization energy at 0 K (kcal/mol): -1864.0976881791
Atomization energy at 298.15 K (kcal/mol): -1875.7618254711
Atomization enthalpy at 298.15 K (kcal/mol): -1886.43010598
Atomization free energy at 298.15 K (kcal/mol): -1735.812258255