Molecule SMILES: C1OCC23OC=NC2C13
Rotational constants A, B, C (GHz): 4.07535, 1.53331, 1.29625
Dipole moment mu (Debye): 1.2893
Isotropic polarizability alpha (Bohr^3): 67.5
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 952.2538
Zero-point vibrational energy (Hartree): 0.127183
Internal energy at 0 K (Hartree): -437.876082
Internal energy at 298.15 K (Hartree): -437.869651
Enthalpy at 298.15 K (Hartree): -437.868706
Free energy at 298.15 K (Hartree): -437.906773
Heat capacity at 298.15 K (cal/mol K): 25.633
Atomization energy at 0 K (kcal/mol): -1619.2995246801
Atomization energy at 298.15 K (kcal/mol): -1629.484623259
Atomization enthalpy at 298.15 K (kcal/mol): -1638.373915753
Atomization free energy at 298.15 K (kcal/mol): -1508.795817289