Molecule SMILES: CC12CC3CC3(O)C1O2
Rotational constants A, B, C (GHz): 3.1123, 1.48469, 1.23617
Dipole moment mu (Debye): 1.5686
Isotropic polarizability alpha (Bohr^3): 74.04
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3221
Electronic spatial extent r2 (Bohr^2): 1065.0802
Zero-point vibrational energy (Hartree): 0.158833
Internal energy at 0 K (Hartree): -423.011394
Internal energy at 298.15 K (Hartree): -423.003309
Enthalpy at 298.15 K (Hartree): -423.002365
Free energy at 298.15 K (Hartree): -423.043398
Heat capacity at 298.15 K (cal/mol K): 32.527
Atomization energy at 0 K (kcal/mol): -1852.4705739181
Atomization energy at 298.15 K (kcal/mol): -1864.2840583521
Atomization enthalpy at 298.15 K (kcal/mol): -1874.95296637
Atomization free energy at 298.15 K (kcal/mol): -1723.0424501051