Molecule SMILES: CC12CC(O)(C1)C(=O)O2
Rotational constants A, B, C (GHz): 2.91565, 1.61829, 1.24999
Dipole moment mu (Debye): 3.3737
Isotropic polarizability alpha (Bohr^3): 68.26
HOMO energy (Hartree): -0.2715
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1016.4869
Zero-point vibrational energy (Hartree): 0.135611
Internal energy at 0 K (Hartree): -458.991712
Internal energy at 298.15 K (Hartree): -458.983919
Enthalpy at 298.15 K (Hartree): -458.982974
Free energy at 298.15 K (Hartree): -459.023455
Heat capacity at 298.15 K (cal/mol K): 30.956
Atomization energy at 0 K (kcal/mol): -1703.7867089311
Atomization energy at 298.15 K (kcal/mol): -1714.0056929961
Atomization enthalpy at 298.15 K (kcal/mol): -1723.4879814951
Atomization free energy at 298.15 K (kcal/mol): -1587.3097433691