Molecule SMILES: C1OC2OC=NC3C1C23
Rotational constants A, B, C (GHz): 2.70591, 2.23839, 1.70459
Dipole moment mu (Debye): 2.0683
Isotropic polarizability alpha (Bohr^3): 66.62
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 827.3182
Zero-point vibrational energy (Hartree): 0.128238
Internal energy at 0 K (Hartree): -437.88793
Internal energy at 298.15 K (Hartree): -437.881768
Enthalpy at 298.15 K (Hartree): -437.880824
Free energy at 298.15 K (Hartree): -437.918512
Heat capacity at 298.15 K (cal/mol K): 24.896
Atomization energy at 0 K (kcal/mol): -1626.734251312
Atomization energy at 298.15 K (kcal/mol): -1637.088149812
Atomization enthalpy at 298.15 K (kcal/mol): -1645.978069815
Atomization free energy at 298.15 K (kcal/mol): -1516.16214544