Molecule SMILES: C1C2OCCC3COC123
Rotational constants A, B, C (GHz): 2.48253, 1.94484, 1.33423
Dipole moment mu (Debye): 1.9026
Isotropic polarizability alpha (Bohr^3): 74.37
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.2943
Electronic spatial extent r2 (Bohr^2): 990.416
Zero-point vibrational energy (Hartree): 0.161124
Internal energy at 0 K (Hartree): -422.988281
Internal energy at 298.15 K (Hartree): -422.981069
Enthalpy at 298.15 K (Hartree): -422.980125
Free energy at 298.15 K (Hartree): -423.01967
Heat capacity at 298.15 K (cal/mol K): 29.302
Atomization energy at 0 K (kcal/mol): -1837.966958401
Atomization energy at 298.15 K (kcal/mol): -1850.3282581921
Atomization enthalpy at 298.15 K (kcal/mol): -1860.99716621
Atomization free energy at 298.15 K (kcal/mol): -1708.1529165531