Molecule SMILES: CCC1CC(=O)C2OC12
Rotational constants A, B, C (GHz): 3.02146, 1.20509, 0.94454
Dipole moment mu (Debye): 3.0664
Isotropic polarizability alpha (Bohr^3): 75.29
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1264.9729
Zero-point vibrational energy (Hartree): 0.158986
Internal energy at 0 K (Hartree): -423.041441
Internal energy at 298.15 K (Hartree): -423.033006
Enthalpy at 298.15 K (Hartree): -423.032062
Free energy at 298.15 K (Hartree): -423.074802
Heat capacity at 298.15 K (cal/mol K): 31.819
Atomization energy at 0 K (kcal/mol): -1871.3253368411
Atomization energy at 298.15 K (kcal/mol): -1882.9191931251
Atomization enthalpy at 298.15 K (kcal/mol): -1893.588101143
Atomization free energy at 298.15 K (kcal/mol): -1742.748742741