Molecule SMILES: CN(C(=O)C=O)C(=N)N
Rotational constants A, B, C (GHz): 2.90429, 1.27815, 0.90986
Dipole moment mu (Debye): 1.6728
Isotropic polarizability alpha (Bohr^3): 70.28
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0836
HOMO-LUMO gap (Hartree): 0.1577
Electronic spatial extent r2 (Bohr^2): 1216.4237
Zero-point vibrational energy (Hartree): 0.123038
Internal energy at 0 K (Hartree): -471.238736
Internal energy at 298.15 K (Hartree): -471.229224
Enthalpy at 298.15 K (Hartree): -471.228279
Free energy at 298.15 K (Hartree): -471.274072
Heat capacity at 298.15 K (cal/mol K): 33.392
Atomization energy at 0 K (kcal/mol): -1549.317210964
Atomization energy at 298.15 K (kcal/mol): -1557.567699296
Atomization enthalpy at 298.15 K (kcal/mol): -1566.45699179
Atomization free energy at 298.15 K (kcal/mol): -1441.11206904