Molecule SMILES: OC12CC3CCCC1C23
Rotational constants A, B, C (GHz): 2.94449, 1.54892, 1.28324
Dipole moment mu (Debye): 1.2721
Isotropic polarizability alpha (Bohr^3): 81.03
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3184
Electronic spatial extent r2 (Bohr^2): 1063.3461
Zero-point vibrational energy (Hartree): 0.185513
Internal energy at 0 K (Hartree): -387.075252
Internal energy at 298.15 K (Hartree): -387.067669
Enthalpy at 298.15 K (Hartree): -387.066725
Free energy at 298.15 K (Hartree): -387.106712
Heat capacity at 298.15 K (cal/mol K): 31.643
Atomization energy at 0 K (kcal/mol): -2028.875276489
Atomization energy at 298.15 K (kcal/mol): -2042.7815034381
Atomization enthalpy at 298.15 K (kcal/mol): -2054.636403466
Atomization free energy at 298.15 K (kcal/mol): -1885.9908496801