Molecule SMILES: N=C1NC2=C(O1)N=CO2
Rotational constants A, B, C (GHz): 5.34345, 1.39933, 1.11226
Dipole moment mu (Debye): 2.4346
Isotropic polarizability alpha (Bohr^3): 63.42
HOMO energy (Hartree): -0.2075
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.1899
Electronic spatial extent r2 (Bohr^2): 975.1734
Zero-point vibrational energy (Hartree): 0.08005
Internal energy at 0 K (Hartree): -468.810965
Internal energy at 298.15 K (Hartree): -468.804667
Enthalpy at 298.15 K (Hartree): -468.803723
Free energy at 298.15 K (Hartree): -468.841692
Heat capacity at 298.15 K (cal/mol K): 24.311
Atomization energy at 0 K (kcal/mol): -1281.572298353
Atomization energy at 298.15 K (kcal/mol): -1288.285389635
Atomization enthalpy at 298.15 K (kcal/mol): -1294.803325618
Atomization free energy at 298.15 K (kcal/mol): -1197.216890992