Molecule SMILES: O=CC12CC(CCC1)O2
Rotational constants A, B, C (GHz): 3.25042, 1.4015, 1.17971
Dipole moment mu (Debye): 2.8606
Isotropic polarizability alpha (Bohr^3): 74.84
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1082.8469
Zero-point vibrational energy (Hartree): 0.160369
Internal energy at 0 K (Hartree): -423.031737
Internal energy at 298.15 K (Hartree): -423.024001
Enthalpy at 298.15 K (Hartree): -423.023056
Free energy at 298.15 K (Hartree): -423.063995
Heat capacity at 298.15 K (cal/mol K): 30.272
Atomization energy at 0 K (kcal/mol): -1865.2359895051
Atomization energy at 298.15 K (kcal/mol): -1877.26847458
Atomization enthalpy at 298.15 K (kcal/mol): -1887.936755089
Atomization free energy at 298.15 K (kcal/mol): -1735.9672529781