Molecule SMILES: O=CC12CCC3C1OC23
Rotational constants A, B, C (GHz): 2.8417, 1.73347, 1.23346
Dipole moment mu (Debye): 2.9025
Isotropic polarizability alpha (Bohr^3): 71.93
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 996.3626
Zero-point vibrational energy (Hartree): 0.136522
Internal energy at 0 K (Hartree): -421.777105
Internal energy at 298.15 K (Hartree): -421.770025
Enthalpy at 298.15 K (Hartree): -421.769081
Free energy at 298.15 K (Hartree): -421.808685
Heat capacity at 298.15 K (cal/mol K): 27.864
Atomization energy at 0 K (kcal/mol): -1705.7947377311
Atomization energy at 298.15 K (kcal/mol): -1716.4617632221
Atomization enthalpy at 298.15 K (kcal/mol): -1725.94467923
Atomization free energy at 298.15 K (kcal/mol): -1589.4715118741