Molecule SMILES: C(C(=O)N)NC(=N)C=O
Rotational constants A, B, C (GHz): 4.10018, 0.82678, 0.75945
Dipole moment mu (Debye): 1.8787
Isotropic polarizability alpha (Bohr^3): 70.29
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0842
HOMO-LUMO gap (Hartree): 0.1528
Electronic spatial extent r2 (Bohr^2): 1449.8501
Zero-point vibrational energy (Hartree): 0.12383
Internal energy at 0 K (Hartree): -471.247782
Internal energy at 298.15 K (Hartree): -471.238402
Enthalpy at 298.15 K (Hartree): -471.237458
Free energy at 298.15 K (Hartree): -471.282913
Heat capacity at 298.15 K (cal/mol K): 33.194
Atomization energy at 0 K (kcal/mol): -1554.993657378
Atomization energy at 298.15 K (kcal/mol): -1563.326976898
Atomization enthalpy at 298.15 K (kcal/mol): -1572.216896901
Atomization free energy at 298.15 K (kcal/mol): -1446.659876109