Molecule SMILES: CC1C(C)C2(CO2)C1=O
Rotational constants A, B, C (GHz): 2.32648, 1.54984, 1.10025
Dipole moment mu (Debye): 3.3854
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 1156.8538
Zero-point vibrational energy (Hartree): 0.156861
Internal energy at 0 K (Hartree): -423.014808
Internal energy at 298.15 K (Hartree): -423.005501
Enthalpy at 298.15 K (Hartree): -423.004557
Free energy at 298.15 K (Hartree): -423.049032
Heat capacity at 298.15 K (cal/mol K): 33.999
Atomization energy at 0 K (kcal/mol): -1854.6128896441
Atomization energy at 298.15 K (kcal/mol): -1865.6595580801
Atomization enthalpy at 298.15 K (kcal/mol): -1876.328466098
Atomization free energy at 298.15 K (kcal/mol): -1726.5778358111