Molecule SMILES: OCCC1C2OC(=N)C12
Rotational constants A, B, C (GHz): 3.41578, 0.91426, 0.84623
Dipole moment mu (Debye): 2.006
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1397.701
Zero-point vibrational energy (Hartree): 0.147227
Internal energy at 0 K (Hartree): -439.045075
Internal energy at 298.15 K (Hartree): -439.036418
Enthalpy at 298.15 K (Hartree): -439.035474
Free energy at 298.15 K (Hartree): -439.079364
Heat capacity at 298.15 K (cal/mol K): 31.92
Atomization energy at 0 K (kcal/mol): -1725.0015332031
Atomization energy at 298.15 K (kcal/mol): -1735.566902236
Atomization enthalpy at 298.15 K (kcal/mol): -1745.642814249
Atomization free energy at 298.15 K (kcal/mol): -1603.384641422