Molecule SMILES: CC12CC(O)(C=C1)C2=O
Rotational constants A, B, C (GHz): 2.61179, 1.65292, 1.37052
Dipole moment mu (Debye): 1.8794
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 999.1739
Zero-point vibrational energy (Hartree): 0.13412
Internal energy at 0 K (Hartree): -421.817341
Internal energy at 298.15 K (Hartree): -421.808929
Enthalpy at 298.15 K (Hartree): -421.807985
Free energy at 298.15 K (Hartree): -421.849923
Heat capacity at 298.15 K (cal/mol K): 32.263
Atomization energy at 0 K (kcal/mol): -1731.0431898551
Atomization energy at 298.15 K (kcal/mol): -1740.874373358
Atomization enthalpy at 298.15 K (kcal/mol): -1750.357289366
Atomization free energy at 298.15 K (kcal/mol): -1615.348728016