Molecule SMILES: C1C2OC22CC1CCC2
Rotational constants A, B, C (GHz): 2.43771, 2.01536, 1.53566
Dipole moment mu (Debye): 2.2387
Isotropic polarizability alpha (Bohr^3): 80.02
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3242
Electronic spatial extent r2 (Bohr^2): 961.2
Zero-point vibrational energy (Hartree): 0.186342
Internal energy at 0 K (Hartree): -387.074695
Internal energy at 298.15 K (Hartree): -387.06782
Enthalpy at 298.15 K (Hartree): -387.066876
Free energy at 298.15 K (Hartree): -387.105378
Heat capacity at 298.15 K (cal/mol K): 29.785
Atomization energy at 0 K (kcal/mol): -2028.5257539761
Atomization energy at 298.15 K (kcal/mol): -2042.876257297
Atomization enthalpy at 298.15 K (kcal/mol): -2054.731157325
Atomization free energy at 298.15 K (kcal/mol): -1885.153752674