Molecule SMILES: COC1CC1CC(C)=O
Rotational constants A, B, C (GHz): 3.68923, 0.77766, 0.69393
Dipole moment mu (Debye): 2.2586
Isotropic polarizability alpha (Bohr^3): 80.3
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0048
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 1683.5025
Zero-point vibrational energy (Hartree): 0.178923
Internal energy at 0 K (Hartree): -424.222234
Internal energy at 298.15 K (Hartree): -424.211653
Enthalpy at 298.15 K (Hartree): -424.210709
Free energy at 298.15 K (Hartree): -424.259624
Heat capacity at 298.15 K (cal/mol K): 36.913
Atomization energy at 0 K (kcal/mol): -1984.4319515641
Atomization energy at 298.15 K (kcal/mol): -1996.456279022
Atomization enthalpy at 298.15 K (kcal/mol): -2008.31117905
Atomization free energy at 298.15 K (kcal/mol): -1845.012629453