Molecule SMILES: CC1OCOC11COC1
Rotational constants A, B, C (GHz): 2.79789, 1.45551, 1.22888
Dipole moment mu (Debye): 1.411
Isotropic polarizability alpha (Bohr^3): 70.36
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.3201
Electronic spatial extent r2 (Bohr^2): 1079.6777
Zero-point vibrational energy (Hartree): 0.158931
Internal energy at 0 K (Hartree): -460.139177
Internal energy at 298.15 K (Hartree): -460.130617
Enthalpy at 298.15 K (Hartree): -460.129673
Free energy at 298.15 K (Hartree): -460.17316
Heat capacity at 298.15 K (cal/mol K): 31.126
Atomization energy at 0 K (kcal/mol): -1795.9797037021
Atomization energy at 298.15 K (kcal/mol): -1807.494493852
Atomization enthalpy at 298.15 K (kcal/mol): -1818.16340187
Atomization free energy at 298.15 K (kcal/mol): -1667.537396528