Molecule SMILES: CC12CC(O)(CO1)C=C2
Rotational constants A, B, C (GHz): 3.16349, 1.50596, 1.40358
Dipole moment mu (Debye): 1.3046
Isotropic polarizability alpha (Bohr^3): 75.12
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 1008.6916
Zero-point vibrational energy (Hartree): 0.159093
Internal energy at 0 K (Hartree): -423.026056
Internal energy at 298.15 K (Hartree): -423.018128
Enthalpy at 298.15 K (Hartree): -423.017184
Free energy at 298.15 K (Hartree): -423.057638
Heat capacity at 298.15 K (cal/mol K): 32.529
Atomization energy at 0 K (kcal/mol): -1861.6711108761
Atomization energy at 298.15 K (kcal/mol): -1873.583114223
Atomization enthalpy at 298.15 K (kcal/mol): -1884.252022241
Atomization free energy at 298.15 K (kcal/mol): -1731.978178265