Molecule SMILES: C1CC12C(C3(O2)CC3)O
Rotational constants A, B, C (GHz): 3.01899, 1.35757, 1.11918
Dipole moment mu (Debye): 0.4241
Isotropic polarizability alpha (Bohr^3): 76.52
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.298
Electronic spatial extent r2 (Bohr^2): 1147.1442
Zero-point vibrational energy (Hartree): 0.157584
Internal energy at 0 K (Hartree): -422.971685
Internal energy at 298.15 K (Hartree): -422.963159
Enthalpy at 298.15 K (Hartree): -422.962215
Free energy at 298.15 K (Hartree): -423.004763
Heat capacity at 298.15 K (cal/mol K): 33.319
Atomization energy at 0 K (kcal/mol): -1827.552819037
Atomization energy at 298.15 K (kcal/mol): -1839.089572002
Atomization enthalpy at 298.15 K (kcal/mol): -1849.75848002
Atomization free energy at 298.15 K (kcal/mol): -1698.7986398901