Molecule SMILES: OC1C2CN2C2COC12
Rotational constants A, B, C (GHz): 2.41197, 2.09935, 1.48039
Dipole moment mu (Debye): 1.5736
Isotropic polarizability alpha (Bohr^3): 69.32
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.049
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 922.4263
Zero-point vibrational energy (Hartree): 0.150288
Internal energy at 0 K (Hartree): -439.032235
Internal energy at 298.15 K (Hartree): -439.025276
Enthalpy at 298.15 K (Hartree): -439.024332
Free energy at 298.15 K (Hartree): -439.063464
Heat capacity at 298.15 K (cal/mol K): 28.352
Atomization energy at 0 K (kcal/mol): -1716.9443176431
Atomization energy at 298.15 K (kcal/mol): -1728.5751969581
Atomization enthalpy at 298.15 K (kcal/mol): -1738.651108971
Atomization free energy at 298.15 K (kcal/mol): -1593.407248322