Molecule SMILES: C1C2C3OC1OC=NC23
Rotational constants A, B, C (GHz): 2.65553, 2.29559, 1.77456
Dipole moment mu (Debye): 2.3437
Isotropic polarizability alpha (Bohr^3): 67.05
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 815.3817
Zero-point vibrational energy (Hartree): 0.128202
Internal energy at 0 K (Hartree): -437.887161
Internal energy at 298.15 K (Hartree): -437.881131
Enthalpy at 298.15 K (Hartree): -437.880187
Free energy at 298.15 K (Hartree): -437.917372
Heat capacity at 298.15 K (cal/mol K): 24.957
Atomization energy at 0 K (kcal/mol): -1626.2516968911
Atomization energy at 298.15 K (kcal/mol): -1636.688426579
Atomization enthalpy at 298.15 K (kcal/mol): -1645.578346582
Atomization free energy at 298.15 K (kcal/mol): -1515.44678518