Molecule SMILES: CC12CC(O)C1C1CC21
Rotational constants A, B, C (GHz): 2.39436, 1.78178, 1.30809
Dipole moment mu (Debye): 1.2503
Isotropic polarizability alpha (Bohr^3): 81.49
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.2963
Electronic spatial extent r2 (Bohr^2): 1058.4444
Zero-point vibrational energy (Hartree): 0.182528
Internal energy at 0 K (Hartree): -387.035679
Internal energy at 298.15 K (Hartree): -387.027413
Enthalpy at 298.15 K (Hartree): -387.026469
Free energy at 298.15 K (Hartree): -387.067734
Heat capacity at 298.15 K (cal/mol K): 33.768
Atomization energy at 0 K (kcal/mol): -2004.0428628321
Atomization energy at 298.15 K (kcal/mol): -2017.5205011341
Atomization enthalpy at 298.15 K (kcal/mol): -2029.375401162
Atomization free energy at 298.15 K (kcal/mol): -1861.531803878