Molecule SMILES: CC1CC2CC(=O)C1O2
Rotational constants A, B, C (GHz): 2.13331, 2.02244, 1.41886
Dipole moment mu (Debye): 2.6062
Isotropic polarizability alpha (Bohr^3): 73.33
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 991.7901
Zero-point vibrational energy (Hartree): 0.160884
Internal energy at 0 K (Hartree): -423.061773
Internal energy at 298.15 K (Hartree): -423.05416
Enthalpy at 298.15 K (Hartree): -423.053216
Free energy at 298.15 K (Hartree): -423.093817
Heat capacity at 298.15 K (cal/mol K): 30.214
Atomization energy at 0 K (kcal/mol): -1884.0838498291
Atomization energy at 298.15 K (kcal/mol): -1896.1935185111
Atomization enthalpy at 298.15 K (kcal/mol): -1906.8624265291
Atomization free energy at 298.15 K (kcal/mol): -1754.6808263761