Molecule SMILES: CC1CC2(CCO2)C1=O
Rotational constants A, B, C (GHz): 3.29617, 1.20606, 1.05459
Dipole moment mu (Debye): 3.2774
Isotropic polarizability alpha (Bohr^3): 76.46
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.196
Electronic spatial extent r2 (Bohr^2): 1213.5752
Zero-point vibrational energy (Hartree): 0.158034
Internal energy at 0 K (Hartree): -423.017405
Internal energy at 298.15 K (Hartree): -423.008529
Enthalpy at 298.15 K (Hartree): -423.007585
Free energy at 298.15 K (Hartree): -423.051531
Heat capacity at 298.15 K (cal/mol K): 32.386
Atomization energy at 0 K (kcal/mol): -1856.2425305171
Atomization energy at 298.15 K (kcal/mol): -1867.5596553321
Atomization enthalpy at 298.15 K (kcal/mol): -1878.22856335
Atomization free energy at 298.15 K (kcal/mol): -1728.1459808021