Molecule SMILES: OCC1C2OC2C2CN12
Rotational constants A, B, C (GHz): 3.04409, 1.49576, 1.20597
Dipole moment mu (Debye): 2.2836
Isotropic polarizability alpha (Bohr^3): 70
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0616
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 1043.5018
Zero-point vibrational energy (Hartree): 0.148838
Internal energy at 0 K (Hartree): -439.029834
Internal energy at 298.15 K (Hartree): -439.022301
Enthalpy at 298.15 K (Hartree): -439.021357
Free energy at 298.15 K (Hartree): -439.061893
Heat capacity at 298.15 K (cal/mol K): 29.668
Atomization energy at 0 K (kcal/mol): -1715.4376685341
Atomization energy at 298.15 K (kcal/mol): -1726.7083576831
Atomization enthalpy at 298.15 K (kcal/mol): -1736.784269696
Atomization free energy at 298.15 K (kcal/mol): -1592.421431683