Molecule SMILES: CC12CC3C(CCO1)C23
Rotational constants A, B, C (GHz): 2.52162, 1.92928, 1.43016
Dipole moment mu (Debye): 1.1857
Isotropic polarizability alpha (Bohr^3): 81.07
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0878
HOMO-LUMO gap (Hartree): 0.3247
Electronic spatial extent r2 (Bohr^2): 1002.8492
Zero-point vibrational energy (Hartree): 0.184782
Internal energy at 0 K (Hartree): -387.072329
Internal energy at 298.15 K (Hartree): -387.06483
Enthalpy at 298.15 K (Hartree): -387.063886
Free energy at 298.15 K (Hartree): -387.103639
Heat capacity at 298.15 K (cal/mol K): 31.421
Atomization energy at 0 K (kcal/mol): -2027.0410676821
Atomization energy at 298.15 K (kcal/mol): -2041.0000053871
Atomization enthalpy at 298.15 K (kcal/mol): -2052.854905415
Atomization free energy at 298.15 K (kcal/mol): -1884.0625145231