Molecule SMILES: CC1OC2CC3C(O2)C13
Rotational constants A, B, C (GHz): 2.91321, 1.78486, 1.59157
Dipole moment mu (Debye): 2.0454
Isotropic polarizability alpha (Bohr^3): 73.04
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3141
Electronic spatial extent r2 (Bohr^2): 935.8938
Zero-point vibrational energy (Hartree): 0.162016
Internal energy at 0 K (Hartree): -423.031751
Internal energy at 298.15 K (Hartree): -423.024806
Enthalpy at 298.15 K (Hartree): -423.023862
Free energy at 298.15 K (Hartree): -423.063016
Heat capacity at 298.15 K (cal/mol K): 28.613
Atomization energy at 0 K (kcal/mol): -1865.2447746311
Atomization energy at 298.15 K (kcal/mol): -1877.773619325
Atomization enthalpy at 298.15 K (kcal/mol): -1888.442527343
Atomization free energy at 298.15 K (kcal/mol): -1735.352921667