Molecule SMILES: C1OC11CC2OC=NC12
Rotational constants A, B, C (GHz): 3.63992, 1.48562, 1.25485
Dipole moment mu (Debye): 1.6691
Isotropic polarizability alpha (Bohr^3): 68.06
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 984.9683
Zero-point vibrational energy (Hartree): 0.125524
Internal energy at 0 K (Hartree): -437.860823
Internal energy at 298.15 K (Hartree): -437.853936
Enthalpy at 298.15 K (Hartree): -437.852992
Free energy at 298.15 K (Hartree): -437.892499
Heat capacity at 298.15 K (cal/mol K): 26.747
Atomization energy at 0 K (kcal/mol): -1609.7243648491
Atomization energy at 298.15 K (kcal/mol): -1619.6233193241
Atomization enthalpy at 298.15 K (kcal/mol): -1628.513239327
Atomization free energy at 298.15 K (kcal/mol): -1499.838753823