Molecule SMILES: C1C2COC3COCC123
Rotational constants A, B, C (GHz): 2.83409, 1.79161, 1.32424
Dipole moment mu (Debye): 1.7629
Isotropic polarizability alpha (Bohr^3): 73.93
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.3217
Electronic spatial extent r2 (Bohr^2): 987.9546
Zero-point vibrational energy (Hartree): 0.161957
Internal energy at 0 K (Hartree): -423.016251
Internal energy at 298.15 K (Hartree): -423.009022
Enthalpy at 298.15 K (Hartree): -423.008078
Free energy at 298.15 K (Hartree): -423.048004
Heat capacity at 298.15 K (cal/mol K): 28.558
Atomization energy at 0 K (kcal/mol): -1855.5183851311
Atomization energy at 298.15 K (kcal/mol): -1867.8690172691
Atomization enthalpy at 298.15 K (kcal/mol): -1878.537925287
Atomization free energy at 298.15 K (kcal/mol): -1725.932756559