Molecule SMILES: O=C1CCC23CC(O2)C13
Rotational constants A, B, C (GHz): 3.06008, 1.73603, 1.35547
Dipole moment mu (Debye): 3.3971
Isotropic polarizability alpha (Bohr^3): 72.27
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 956.0623
Zero-point vibrational energy (Hartree): 0.136411
Internal energy at 0 K (Hartree): -421.769821
Internal energy at 298.15 K (Hartree): -421.762904
Enthalpy at 298.15 K (Hartree): -421.76196
Free energy at 298.15 K (Hartree): -421.801134
Heat capacity at 298.15 K (cal/mol K): 27.953
Atomization energy at 0 K (kcal/mol): -1701.223962175
Atomization energy at 298.15 K (kcal/mol): -1711.9932716331
Atomization enthalpy at 298.15 K (kcal/mol): -1721.476187641
Atomization free energy at 298.15 K (kcal/mol): -1584.733191415