Molecule SMILES: CC1CC(O)C11CC1
Rotational constants A, B, C (GHz): 2.56595, 2.05428, 1.39044
Dipole moment mu (Debye): 1.5274
Isotropic polarizability alpha (Bohr^3): 74.85
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3291
Electronic spatial extent r2 (Bohr^2): 973.2088
Zero-point vibrational energy (Hartree): 0.176453
Internal energy at 0 K (Hartree): -348.982999
Internal energy at 298.15 K (Hartree): -348.974618
Enthalpy at 298.15 K (Hartree): -348.973674
Free energy at 298.15 K (Hartree): -349.015476
Heat capacity at 298.15 K (cal/mol K): 32.399
Atomization energy at 0 K (kcal/mol): -1874.83373966
Atomization energy at 298.15 K (kcal/mol): -1887.3500341741
Atomization enthalpy at 298.15 K (kcal/mol): -1898.612565706
Atomization free energy at 298.15 K (kcal/mol): -1741.714607909