Molecule SMILES: O=COC1C2CCC12
Rotational constants A, B, C (GHz): 4.63221, 1.38973, 1.31881
Dipole moment mu (Debye): 4.1194
Isotropic polarizability alpha (Bohr^3): 65.04
HOMO energy (Hartree): -0.2679
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 961.6866
Zero-point vibrational energy (Hartree): 0.130626
Internal energy at 0 K (Hartree): -383.726918
Internal energy at 298.15 K (Hartree): -383.719676
Enthalpy at 298.15 K (Hartree): -383.718732
Free energy at 298.15 K (Hartree): -383.759036
Heat capacity at 298.15 K (cal/mol K): 26.421
Atomization energy at 0 K (kcal/mol): -1578.1499944961
Atomization energy at 298.15 K (kcal/mol): -1587.826183276
Atomization enthalpy at 298.15 K (kcal/mol): -1596.716730788
Atomization free energy at 298.15 K (kcal/mol): -1471.291486886