Molecule SMILES: OC1C2OC(=N)C(O)C12
Rotational constants A, B, C (GHz): 2.41584, 1.85109, 1.50679
Dipole moment mu (Debye): 2.2639
Isotropic polarizability alpha (Bohr^3): 64.69
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 922.165
Zero-point vibrational energy (Hartree): 0.125615
Internal energy at 0 K (Hartree): -475.009985
Internal energy at 298.15 K (Hartree): -475.002594
Enthalpy at 298.15 K (Hartree): -475.00165
Free energy at 298.15 K (Hartree): -475.041679
Heat capacity at 298.15 K (cal/mol K): 29.252
Atomization energy at 0 K (kcal/mol): -1566.649009544
Atomization energy at 298.15 K (kcal/mol): -1576.231071974
Atomization enthalpy at 298.15 K (kcal/mol): -1585.120991977
Atomization free energy at 298.15 K (kcal/mol): -1456.518670008