Molecule SMILES: CC1COCCOC1C
Rotational constants A, B, C (GHz): 2.24677, 1.5209, 1.06707
Dipole moment mu (Debye): 0.1441
Isotropic polarizability alpha (Bohr^3): 81.98
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.3193
Electronic spatial extent r2 (Bohr^2): 1232.202
Zero-point vibrational energy (Hartree): 0.20666
Internal energy at 0 K (Hartree): -425.426108
Internal energy at 298.15 K (Hartree): -425.416914
Enthalpy at 298.15 K (Hartree): -425.415969
Free energy at 298.15 K (Hartree): -425.459765
Heat capacity at 298.15 K (cal/mol K): 35.689
Atomization energy at 0 K (kcal/mol): -2112.0221015161
Atomization energy at 298.15 K (kcal/mol): -2126.6938894451
Atomization enthalpy at 298.15 K (kcal/mol): -2139.734153974
Atomization free energy at 298.15 K (kcal/mol): -1956.889326536