Molecule SMILES: CC12CC3CC1CC3O2
Rotational constants A, B, C (GHz): 2.63183, 1.91715, 1.78647
Dipole moment mu (Debye): 1.335
Isotropic polarizability alpha (Bohr^3): 80.25
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0946
HOMO-LUMO gap (Hartree): 0.3333
Electronic spatial extent r2 (Bohr^2): 925.6799
Zero-point vibrational energy (Hartree): 0.186641
Internal energy at 0 K (Hartree): -387.097162
Internal energy at 298.15 K (Hartree): -387.090492
Enthalpy at 298.15 K (Hartree): -387.089547
Free energy at 298.15 K (Hartree): -387.127641
Heat capacity at 298.15 K (cal/mol K): 29.352
Atomization energy at 0 K (kcal/mol): -2042.6239986791
Atomization energy at 298.15 K (kcal/mol): -2057.1031413451
Atomization enthalpy at 298.15 K (kcal/mol): -2068.957413864
Atomization free energy at 298.15 K (kcal/mol): -1899.1239855411