Molecule SMILES: C1CC11C2CCCC1O2
Rotational constants A, B, C (GHz): 2.83774, 1.49165, 1.48331
Dipole moment mu (Debye): 1.6139
Isotropic polarizability alpha (Bohr^3): 81.13
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 1040.2793
Zero-point vibrational energy (Hartree): 0.185002
Internal energy at 0 K (Hartree): -387.066843
Internal energy at 298.15 K (Hartree): -387.059296
Enthalpy at 298.15 K (Hartree): -387.058352
Free energy at 298.15 K (Hartree): -387.098535
Heat capacity at 298.15 K (cal/mol K): 30.955
Atomization energy at 0 K (kcal/mol): -2023.5985533081
Atomization energy at 298.15 K (kcal/mol): -2037.5273705811
Atomization enthalpy at 298.15 K (kcal/mol): -2049.382270609
Atomization free energy at 298.15 K (kcal/mol): -1880.8597085871