Molecule SMILES: COC1OCCC1CO
Rotational constants A, B, C (GHz): 2.36022, 1.25282, 0.91561
Dipole moment mu (Debye): 1.1896
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3345
Electronic spatial extent r2 (Bohr^2): 1328.2791
Zero-point vibrational energy (Hartree): 0.182294
Internal energy at 0 K (Hartree): -461.35975
Internal energy at 298.15 K (Hartree): -461.349952
Enthalpy at 298.15 K (Hartree): -461.349007
Free energy at 298.15 K (Hartree): -461.394927
Heat capacity at 298.15 K (cal/mol K): 34.944
Atomization energy at 0 K (kcal/mol): -1934.0486264451
Atomization energy at 298.15 K (kcal/mol): -1946.563665941
Atomization enthalpy at 298.15 K (kcal/mol): -1958.41793846
Atomization free energy at 298.15 K (kcal/mol): -1792.984603245