Molecule SMILES: CC12CC(O)C1C(=O)O2
Rotational constants A, B, C (GHz): 2.24673, 1.82491, 1.19327
Dipole moment mu (Debye): 3.9097
Isotropic polarizability alpha (Bohr^3): 67.8
HOMO energy (Hartree): -0.2734
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1046.186
Zero-point vibrational energy (Hartree): 0.134901
Internal energy at 0 K (Hartree): -458.978949
Internal energy at 298.15 K (Hartree): -458.970665
Enthalpy at 298.15 K (Hartree): -458.969721
Free energy at 298.15 K (Hartree): -459.011769
Heat capacity at 298.15 K (cal/mol K): 31.388
Atomization energy at 0 K (kcal/mol): -1695.7778115641
Atomization energy at 298.15 K (kcal/mol): -1705.68868871
Atomization enthalpy at 298.15 K (kcal/mol): -1715.171604718
Atomization free energy at 298.15 K (kcal/mol): -1579.9766731951