Molecule SMILES: C1OC2=NCC3OC1C23
Rotational constants A, B, C (GHz): 3.0173, 2.19824, 1.55662
Dipole moment mu (Debye): 3.353
Isotropic polarizability alpha (Bohr^3): 67.58
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 843.8313
Zero-point vibrational energy (Hartree): 0.127351
Internal energy at 0 K (Hartree): -437.855345
Internal energy at 298.15 K (Hartree): -437.849285
Enthalpy at 298.15 K (Hartree): -437.84834
Free energy at 298.15 K (Hartree): -437.885616
Heat capacity at 298.15 K (cal/mol K): 24.876
Atomization energy at 0 K (kcal/mol): -1606.286870547
Atomization energy at 298.15 K (kcal/mol): -1616.7047749651
Atomization enthalpy at 298.15 K (kcal/mol): -1625.594067459
Atomization free energy at 298.15 K (kcal/mol): -1495.5196093761