Molecule SMILES: CC12CC1(O)C(=O)O2
Rotational constants A, B, C (GHz): 3.0031, 2.13473, 1.60507
Dipole moment mu (Debye): 4.1646
Isotropic polarizability alpha (Bohr^3): 58.31
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 820.361
Zero-point vibrational energy (Hartree): 0.105323
Internal energy at 0 K (Hartree): -419.672324
Internal energy at 298.15 K (Hartree): -419.664826
Enthalpy at 298.15 K (Hartree): -419.663882
Free energy at 298.15 K (Hartree): -419.703803
Heat capacity at 298.15 K (cal/mol K): 27.805
Atomization energy at 0 K (kcal/mol): -1407.5585353011
Atomization energy at 298.15 K (kcal/mol): -1415.29634878
Atomization enthalpy at 298.15 K (kcal/mol): -1423.0009042821
Atomization free energy at 298.15 K (kcal/mol): -1313.41398754