Molecule SMILES: C1OC11CC2(CO2)C1
Rotational constants A, B, C (GHz): 6.13343, 1.29479, 1.26827
Dipole moment mu (Debye): 0.0066
Isotropic polarizability alpha (Bohr^3): 65.24
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.052
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 979.9134
Zero-point vibrational energy (Hartree): 0.128925
Internal energy at 0 K (Hartree): -383.680143
Internal energy at 298.15 K (Hartree): -383.672949
Enthalpy at 298.15 K (Hartree): -383.672005
Free energy at 298.15 K (Hartree): -383.714719
Heat capacity at 298.15 K (cal/mol K): 27.176
Atomization energy at 0 K (kcal/mol): -1548.798261021
Atomization energy at 298.15 K (kcal/mol): -1558.5045702331
Atomization enthalpy at 298.15 K (kcal/mol): -1567.395117745
Atomization free energy at 298.15 K (kcal/mol): -1443.482170533