Molecule SMILES: CC12CC3C(CC1)C3O2
Rotational constants A, B, C (GHz): 2.7445, 1.83561, 1.55537
Dipole moment mu (Debye): 1.26
Isotropic polarizability alpha (Bohr^3): 79.96
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.2986
Electronic spatial extent r2 (Bohr^2): 971.616
Zero-point vibrational energy (Hartree): 0.185555
Internal energy at 0 K (Hartree): -387.10775
Internal energy at 298.15 K (Hartree): -387.100396
Enthalpy at 298.15 K (Hartree): -387.099452
Free energy at 298.15 K (Hartree): -387.139001
Heat capacity at 298.15 K (cal/mol K): 30.821
Atomization energy at 0 K (kcal/mol): -2049.2680639711
Atomization energy at 298.15 K (kcal/mol): -2063.3179904811
Atomization enthalpy at 298.15 K (kcal/mol): -2075.172890509
Atomization free energy at 298.15 K (kcal/mol): -1906.2524877811