Molecule SMILES: OCCOCCC1CO1
Rotational constants A, B, C (GHz): 6.12275, 0.51502, 0.49392
Dipole moment mu (Debye): 1.5255
Isotropic polarizability alpha (Bohr^3): 77
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.3437
Electronic spatial extent r2 (Bohr^2): 2199.067
Zero-point vibrational energy (Hartree): 0.180651
Internal energy at 0 K (Hartree): -461.322734
Internal energy at 298.15 K (Hartree): -461.312449
Enthalpy at 298.15 K (Hartree): -461.311505
Free energy at 298.15 K (Hartree): -461.360068
Heat capacity at 298.15 K (cal/mol K): 35.658
Atomization energy at 0 K (kcal/mol): -1910.8207533011
Atomization energy at 298.15 K (kcal/mol): -1923.030195914
Atomization enthalpy at 298.15 K (kcal/mol): -1934.885095942
Atomization free energy at 298.15 K (kcal/mol): -1771.110267014