Molecule SMILES: CC12CC1(O)CC(=O)O2
Rotational constants A, B, C (GHz): 2.72682, 1.51868, 1.18666
Dipole moment mu (Debye): 4.3835
Isotropic polarizability alpha (Bohr^3): 68.34
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 1060.0971
Zero-point vibrational energy (Hartree): 0.134504
Internal energy at 0 K (Hartree): -458.996277
Internal energy at 298.15 K (Hartree): -458.98797
Enthalpy at 298.15 K (Hartree): -458.987026
Free energy at 298.15 K (Hartree): -459.028811
Heat capacity at 298.15 K (cal/mol K): 32.022
Atomization energy at 0 K (kcal/mol): -1706.6512875161
Atomization energy at 298.15 K (kcal/mol): -1716.5477319551
Atomization enthalpy at 298.15 K (kcal/mol): -1726.0306479631
Atomization free energy at 298.15 K (kcal/mol): -1590.6706815731