Molecule SMILES: CC12CC(=O)C(=O)C1O2
Rotational constants A, B, C (GHz): 2.96209, 1.47713, 1.12903
Dipole moment mu (Debye): 4.9236
Isotropic polarizability alpha (Bohr^3): 66.43
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0921
HOMO-LUMO gap (Hartree): 0.1486
Electronic spatial extent r2 (Bohr^2): 1059.9779
Zero-point vibrational energy (Hartree): 0.110777
Internal energy at 0 K (Hartree): -457.781906
Internal energy at 298.15 K (Hartree): -457.773973
Enthalpy at 298.15 K (Hartree): -457.773029
Free energy at 298.15 K (Hartree): -457.814503
Heat capacity at 298.15 K (cal/mol K): 29.518
Atomization energy at 0 K (kcal/mol): -1572.4741755911
Atomization energy at 298.15 K (kcal/mol): -1580.828202908
Atomization enthalpy at 298.15 K (kcal/mol): -1589.1251269061
Atomization free energy at 298.15 K (kcal/mol): -1469.904064487