Molecule SMILES: OC1CC2OC(=N)OC12
Rotational constants A, B, C (GHz): 3.13489, 1.49148, 1.22268
Dipole moment mu (Debye): 3.6373
Isotropic polarizability alpha (Bohr^3): 65.18
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0418
HOMO-LUMO gap (Hartree): 0.3003
Electronic spatial extent r2 (Bohr^2): 1015.9522
Zero-point vibrational energy (Hartree): 0.125631
Internal energy at 0 K (Hartree): -475.026944
Internal energy at 298.15 K (Hartree): -475.019671
Enthalpy at 298.15 K (Hartree): -475.018726
Free energy at 298.15 K (Hartree): -475.059083
Heat capacity at 298.15 K (cal/mol K): 28.181
Atomization energy at 0 K (kcal/mol): -1577.2909346751
Atomization energy at 298.15 K (kcal/mol): -1586.947043167
Atomization enthalpy at 298.15 K (kcal/mol): -1595.836335661
Atomization free energy at 298.15 K (kcal/mol): -1467.439836644