Molecule SMILES: C1CC2CCOCC2C1
Rotational constants A, B, C (GHz): 3.08486, 1.34583, 1.00624
Dipole moment mu (Debye): 1.3458
Isotropic polarizability alpha (Bohr^3): 85.0
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0874
HOMO-LUMO gap (Hartree): 0.331
Electronic spatial extent r2 (Bohr^2): 1234.2978
Zero-point vibrational energy (Hartree): 0.210246
Internal energy at 0 K (Hartree): -388.317979
Internal energy at 298.15 K (Hartree): -388.310125
Enthalpy at 298.15 K (Hartree): -388.309181
Free energy at 298.15 K (Hartree): -388.350346
Heat capacity at 298.15 K (cal/mol K): 31.794
Atomization energy at 0 K (kcal/mol): -2180.846033618
Atomization energy at 298.15 K (kcal/mol): -2196.3593111161
Atomization enthalpy at 298.15 K (kcal/mol): -2209.400203154
Atomization free energy at 298.15 K (kcal/mol): -2025.1597957001