Molecule SMILES: COCC1OC11COC1
Rotational constants A, B, C (GHz): 4.95364, 0.7535, 0.71136
Dipole moment mu (Debye): 2.2431
Isotropic polarizability alpha (Bohr^3): 73.28
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.3192
Electronic spatial extent r2 (Bohr^2): 1617.4996
Zero-point vibrational energy (Hartree): 0.156873
Internal energy at 0 K (Hartree): -460.098109
Internal energy at 298.15 K (Hartree): -460.088788
Enthalpy at 298.15 K (Hartree): -460.087844
Free energy at 298.15 K (Hartree): -460.133261
Heat capacity at 298.15 K (cal/mol K): 32.715
Atomization energy at 0 K (kcal/mol): -1770.2091640901
Atomization energy at 298.15 K (kcal/mol): -1781.2464198911
Atomization enthalpy at 298.15 K (kcal/mol): -1791.9153279091
Atomization free energy at 298.15 K (kcal/mol): -1642.500414937