Molecule SMILES: C1OC=NCC2OC12
Rotational constants A, B, C (GHz): 3.49897, 2.29827, 1.54111
Dipole moment mu (Debye): 1.1268
Isotropic polarizability alpha (Bohr^3): 60.34
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 792.6794
Zero-point vibrational energy (Hartree): 0.120967
Internal energy at 0 K (Hartree): -399.772225
Internal energy at 298.15 K (Hartree): -399.765798
Enthalpy at 298.15 K (Hartree): -399.764854
Free energy at 298.15 K (Hartree): -399.802795
Heat capacity at 298.15 K (cal/mol K): 24.512
Atomization energy at 0 K (kcal/mol): -1457.976373415
Atomization energy at 298.15 K (kcal/mol): -1467.2748017771
Atomization enthalpy at 298.15 K (kcal/mol): -1475.572353284
Atomization free energy at 298.15 K (kcal/mol): -1356.52385584