Molecule SMILES: CC1(C)C2CC(=O)C1O2
Rotational constants A, B, C (GHz): 2.73461, 1.55227, 1.36096
Dipole moment mu (Debye): 3.073
Isotropic polarizability alpha (Bohr^3): 74.72
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1032.6665
Zero-point vibrational energy (Hartree): 0.158532
Internal energy at 0 K (Hartree): -423.024479
Internal energy at 298.15 K (Hartree): -423.016302
Enthalpy at 298.15 K (Hartree): -423.015357
Free energy at 298.15 K (Hartree): -423.056699
Heat capacity at 298.15 K (cal/mol K): 32.332
Atomization energy at 0 K (kcal/mol): -1860.6815291831
Atomization energy at 298.15 K (kcal/mol): -1872.4372827891
Atomization enthalpy at 298.15 K (kcal/mol): -1883.105563298
Atomization free energy at 298.15 K (kcal/mol): -1731.3889473141