Molecule SMILES: CC12CCC3C(O1)C3O2
Rotational constants A, B, C (GHz): 2.84676, 1.9151, 1.60921
Dipole moment mu (Debye): 1.1846
Isotropic polarizability alpha (Bohr^3): 72.72
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.0835
HOMO-LUMO gap (Hartree): 0.3046
Electronic spatial extent r2 (Bohr^2): 920.7254
Zero-point vibrational energy (Hartree): 0.161156
Internal energy at 0 K (Hartree): -423.031654
Internal energy at 298.15 K (Hartree): -423.024464
Enthalpy at 298.15 K (Hartree): -423.02352
Free energy at 298.15 K (Hartree): -423.062919
Heat capacity at 298.15 K (cal/mol K): 29.484
Atomization energy at 0 K (kcal/mol): -1865.1839062581
Atomization energy at 298.15 K (kcal/mol): -1877.5590112471
Atomization enthalpy at 298.15 K (kcal/mol): -1888.2279192651
Atomization free energy at 298.15 K (kcal/mol): -1735.2920532941