Molecule SMILES: COC=NCC(=N)OC
Rotational constants A, B, C (GHz): 4.91534, 0.65843, 0.58702
Dipole moment mu (Debye): 3.7384
Isotropic polarizability alpha (Bohr^3): 78.09
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1875.5762
Zero-point vibrational energy (Hartree): 0.156429
Internal energy at 0 K (Hartree): -456.330351
Internal energy at 298.15 K (Hartree): -456.319537
Enthalpy at 298.15 K (Hartree): -456.318592
Free energy at 298.15 K (Hartree): -456.368553
Heat capacity at 298.15 K (cal/mol K): 35.81
Atomization energy at 0 K (kcal/mol): -1755.0679994291
Atomization energy at 298.15 K (kcal/mol): -1765.167756784
Atomization enthalpy at 298.15 K (kcal/mol): -1775.836037293
Atomization free energy at 298.15 K (kcal/mol): -1628.9129625601