Molecule SMILES: O=CC1COCC11CC1
Rotational constants A, B, C (GHz): 2.058, 1.72173, 1.11152
Dipole moment mu (Debye): 2.4111
Isotropic polarizability alpha (Bohr^3): 75.56
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1126.0876
Zero-point vibrational energy (Hartree): 0.159207
Internal energy at 0 K (Hartree): -423.020849
Internal energy at 298.15 K (Hartree): -423.012417
Enthalpy at 298.15 K (Hartree): -423.011473
Free energy at 298.15 K (Hartree): -423.054817
Heat capacity at 298.15 K (cal/mol K): 31.311
Atomization energy at 0 K (kcal/mol): -1858.4036715131
Atomization energy at 298.15 K (kcal/mol): -1869.999410324
Atomization enthalpy at 298.15 K (kcal/mol): -1880.668318342
Atomization free energy at 298.15 K (kcal/mol): -1730.207975376