Molecule SMILES: C1C2CCCC3CC12O3
Rotational constants A, B, C (GHz): 2.32157, 2.081, 1.4028
Dipole moment mu (Debye): 1.7237
Isotropic polarizability alpha (Bohr^3): 81.14
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.2943
Electronic spatial extent r2 (Bohr^2): 998.3054
Zero-point vibrational energy (Hartree): 0.185215
Internal energy at 0 K (Hartree): -387.044904
Internal energy at 298.15 K (Hartree): -387.037586
Enthalpy at 298.15 K (Hartree): -387.036642
Free energy at 298.15 K (Hartree): -387.076093
Heat capacity at 298.15 K (cal/mol K): 30.931
Atomization energy at 0 K (kcal/mol): -2009.831633357
Atomization energy at 298.15 K (kcal/mol): -2023.9041501911
Atomization enthalpy at 298.15 K (kcal/mol): -2035.759050219
Atomization free energy at 298.15 K (kcal/mol): -1866.7771516091