Molecule SMILES: CC1(CC(=O)CO1)C=O
Rotational constants A, B, C (GHz): 2.48585, 1.35402, 1.18153
Dipole moment mu (Debye): 2.8036
Isotropic polarizability alpha (Bohr^3): 68.69
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1110.9783
Zero-point vibrational energy (Hartree): 0.133005
Internal energy at 0 K (Hartree): -458.996259
Internal energy at 298.15 K (Hartree): -458.987418
Enthalpy at 298.15 K (Hartree): -458.986474
Free energy at 298.15 K (Hartree): -459.030468
Heat capacity at 298.15 K (cal/mol K): 32.059
Atomization energy at 0 K (kcal/mol): -1706.6399923541
Atomization energy at 298.15 K (kcal/mol): -1716.201346987
Atomization enthalpy at 298.15 K (kcal/mol): -1725.684262995
Atomization free energy at 298.15 K (kcal/mol): -1591.710463986