Molecule SMILES: OC12CCC1CCC2=O
Rotational constants A, B, C (GHz): 2.21125, 1.87735, 1.35813
Dipole moment mu (Debye): 2.5626
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1015.7715
Zero-point vibrational energy (Hartree): 0.159942
Internal energy at 0 K (Hartree): -423.050922
Internal energy at 298.15 K (Hartree): -423.042938
Enthalpy at 298.15 K (Hartree): -423.041994
Free energy at 298.15 K (Hartree): -423.083397
Heat capacity at 298.15 K (cal/mol K): 31.508
Atomization energy at 0 K (kcal/mol): -1877.2747496701
Atomization energy at 298.15 K (kcal/mol): -1889.1516125131
Atomization enthalpy at 298.15 K (kcal/mol): -1899.820520531
Atomization free energy at 298.15 K (kcal/mol): -1748.1421825961