Molecule SMILES: OCCC1CC11CCO1
Rotational constants A, B, C (GHz): 4.41585, 0.73576, 0.69275
Dipole moment mu (Debye): 1.0985
Isotropic polarizability alpha (Bohr^3): 79.81
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.2986
Electronic spatial extent r2 (Bohr^2): 1668.1636
Zero-point vibrational energy (Hartree): 0.181282
Internal energy at 0 K (Hartree): -424.183294
Internal energy at 298.15 K (Hartree): -424.173658
Enthalpy at 298.15 K (Hartree): -424.172714
Free energy at 298.15 K (Hartree): -424.218694
Heat capacity at 298.15 K (cal/mol K): 34.977
Atomization energy at 0 K (kcal/mol): -1959.9967511041
Atomization energy at 298.15 K (kcal/mol): -1972.6140745671
Atomization enthalpy at 298.15 K (kcal/mol): -1984.468974595
Atomization free energy at 298.15 K (kcal/mol): -1819.3286860831