Molecule SMILES: O=CC12OC3CC1CC23
Rotational constants A, B, C (GHz): 3.15987, 1.68148, 1.41335
Dipole moment mu (Debye): 2.5159
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 940.6663
Zero-point vibrational energy (Hartree): 0.136901
Internal energy at 0 K (Hartree): -421.79199
Internal energy at 298.15 K (Hartree): -421.785081
Enthalpy at 298.15 K (Hartree): -421.784137
Free energy at 298.15 K (Hartree): -421.823551
Heat capacity at 298.15 K (cal/mol K): 27.339
Atomization energy at 0 K (kcal/mol): -1715.1352091961
Atomization energy at 298.15 K (kcal/mol): -1725.909538726
Atomization enthalpy at 298.15 K (kcal/mol): -1735.392454734
Atomization free energy at 298.15 K (kcal/mol): -1598.800060668