Molecule SMILES: NC1=NC2CNC1C2=O
Rotational constants A, B, C (GHz): 2.56113, 1.7027, 1.50374
Dipole moment mu (Debye): 3.0589
Isotropic polarizability alpha (Bohr^3): 70.17
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.2015
Electronic spatial extent r2 (Bohr^2): 942.0166
Zero-point vibrational energy (Hartree): 0.127805
Internal energy at 0 K (Hartree): -434.076973
Internal energy at 298.15 K (Hartree): -434.069799
Enthalpy at 298.15 K (Hartree): -434.068855
Free energy at 298.15 K (Hartree): -434.108359
Heat capacity at 298.15 K (cal/mol K): 28.492
Atomization energy at 0 K (kcal/mol): -1584.48532536
Atomization energy at 298.15 K (kcal/mol): -1594.203557243
Atomization enthalpy at 298.15 K (kcal/mol): -1603.093477246
Atomization free energy at 298.15 K (kcal/mol): -1474.057546558