Molecule SMILES: CC12CC(C=O)C1O2
Rotational constants A, B, C (GHz): 6.10977, 1.25869, 1.16798
Dipole moment mu (Debye): 3.589
Isotropic polarizability alpha (Bohr^3): 66.02
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1027.7532
Zero-point vibrational energy (Hartree): 0.128522
Internal energy at 0 K (Hartree): -383.715392
Internal energy at 298.15 K (Hartree): -383.707642
Enthalpy at 298.15 K (Hartree): -383.706698
Free energy at 298.15 K (Hartree): -383.747683
Heat capacity at 298.15 K (cal/mol K): 28.27
Atomization energy at 0 K (kcal/mol): -1570.9173257621
Atomization energy at 298.15 K (kcal/mol): -1580.2747399701
Atomization enthalpy at 298.15 K (kcal/mol): -1589.165287482
Atomization free energy at 298.15 K (kcal/mol): -1464.1673772091