Molecule SMILES: O=COC1CCC11CC1
Rotational constants A, B, C (GHz): 2.88948, 1.09358, 0.88388
Dipole moment mu (Debye): 3.9091
Isotropic polarizability alpha (Bohr^3): 78.01
HOMO energy (Hartree): -0.2745
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2832
Electronic spatial extent r2 (Bohr^2): 1335.7416
Zero-point vibrational energy (Hartree): 0.158353
Internal energy at 0 K (Hartree): -423.02437
Internal energy at 298.15 K (Hartree): -423.015631
Enthalpy at 298.15 K (Hartree): -423.014687
Free energy at 298.15 K (Hartree): -423.058803
Heat capacity at 298.15 K (cal/mol K): 32.124
Atomization energy at 0 K (kcal/mol): -1860.613130702
Atomization energy at 298.15 K (kcal/mol): -1872.01622425
Atomization enthalpy at 298.15 K (kcal/mol): -1882.685132268
Atomization free energy at 298.15 K (kcal/mol): -1732.70922625