Molecule SMILES: CC(=O)C(O)C1CC1
Rotational constants A, B, C (GHz): 3.24304, 1.56004, 1.1314
Dipole moment mu (Debye): 2.9629
Isotropic polarizability alpha (Bohr^3): 68.32
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 1059.3321
Zero-point vibrational energy (Hartree): 0.151615
Internal energy at 0 K (Hartree): -384.947038
Internal energy at 298.15 K (Hartree): -384.938191
Enthalpy at 298.15 K (Hartree): -384.937247
Free energy at 298.15 K (Hartree): -384.981026
Heat capacity at 298.15 K (cal/mol K): 31.886
Atomization energy at 0 K (kcal/mol): -1715.9346556621
Atomization energy at 298.15 K (kcal/mol): -1726.380797985
Atomization enthalpy at 298.15 K (kcal/mol): -1736.457337507
Atomization free energy at 298.15 K (kcal/mol): -1596.87862811