Molecule SMILES: C1C2OC1C21CCOC1
Rotational constants A, B, C (GHz): 3.77644, 1.36019, 1.15537
Dipole moment mu (Debye): 2.4791
Isotropic polarizability alpha (Bohr^3): 74.53
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3178
Electronic spatial extent r2 (Bohr^2): 1082.7785
Zero-point vibrational energy (Hartree): 0.160608
Internal energy at 0 K (Hartree): -422.952101
Internal energy at 298.15 K (Hartree): -422.944807
Enthalpy at 298.15 K (Hartree): -422.943863
Free energy at 298.15 K (Hartree): -422.984328
Heat capacity at 298.15 K (cal/mol K): 28.933
Atomization energy at 0 K (kcal/mol): -1815.2636827811
Atomization energy at 298.15 K (kcal/mol): -1827.5735268341
Atomization enthalpy at 298.15 K (kcal/mol): -1838.242434852
Atomization free energy at 298.15 K (kcal/mol): -1685.9754934751