Molecule SMILES: C1OC2=NCCC3OC123
Rotational constants A, B, C (GHz): 2.859, 1.92814, 1.32814
Dipole moment mu (Debye): 3.3115
Isotropic polarizability alpha (Bohr^3): 69.1
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 939.3159
Zero-point vibrational energy (Hartree): 0.126298
Internal energy at 0 K (Hartree): -437.85545
Internal energy at 298.15 K (Hartree): -437.848708
Enthalpy at 298.15 K (Hartree): -437.847764
Free energy at 298.15 K (Hartree): -437.886364
Heat capacity at 298.15 K (cal/mol K): 26.82
Atomization energy at 0 K (kcal/mol): -1606.3527589921
Atomization energy at 298.15 K (kcal/mol): -1616.3427022721
Atomization enthalpy at 298.15 K (kcal/mol): -1625.232622275
Atomization free energy at 298.15 K (kcal/mol): -1495.988986108