Molecule SMILES: OC1C2CCC(=O)C12
Rotational constants A, B, C (GHz): 3.1073, 2.02381, 1.74707
Dipole moment mu (Debye): 2.5562
Isotropic polarizability alpha (Bohr^3): 64.33
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 814.2973
Zero-point vibrational energy (Hartree): 0.131543
Internal energy at 0 K (Hartree): -383.756069
Internal energy at 298.15 K (Hartree): -383.749092
Enthalpy at 298.15 K (Hartree): -383.748148
Free energy at 298.15 K (Hartree): -383.787201
Heat capacity at 298.15 K (cal/mol K): 26.982
Atomization energy at 0 K (kcal/mol): -1596.4425093551
Atomization energy at 298.15 K (kcal/mol): -1606.28498802
Atomization enthalpy at 298.15 K (kcal/mol): -1615.175535532
Atomization free energy at 298.15 K (kcal/mol): -1488.9652778711