Molecule SMILES: CC12CC(=O)C1(O2)C=O
Rotational constants A, B, C (GHz): 2.12728, 1.73232, 1.14034
Dipole moment mu (Debye): 4.8553
Isotropic polarizability alpha (Bohr^3): 68.48
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0544
HOMO-LUMO gap (Hartree): 0.1972
Electronic spatial extent r2 (Bohr^2): 1070.3441
Zero-point vibrational energy (Hartree): 0.108895
Internal energy at 0 K (Hartree): -457.749821
Internal energy at 298.15 K (Hartree): -457.741288
Enthalpy at 298.15 K (Hartree): -457.740344
Free energy at 298.15 K (Hartree): -457.783239
Heat capacity at 298.15 K (cal/mol K): 30.706
Atomization energy at 0 K (kcal/mol): -1552.3405493261
Atomization energy at 298.15 K (kcal/mol): -1560.318071243
Atomization enthalpy at 298.15 K (kcal/mol): -1568.614995241
Atomization free energy at 298.15 K (kcal/mol): -1450.285623111