Molecule SMILES: C(=N)N(C=N)C(=O)N
Rotational constants A, B, C (GHz): 2.72066, 2.09592, 1.18389
Dipole moment mu (Debye): 1.687
Isotropic polarizability alpha (Bohr^3): 63.23
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 942.6024
Zero-point vibrational energy (Hartree): 0.10853
Internal energy at 0 K (Hartree): -412.090474
Internal energy at 298.15 K (Hartree): -412.082683
Enthalpy at 298.15 K (Hartree): -412.081739
Free energy at 298.15 K (Hartree): -412.122873
Heat capacity at 298.15 K (cal/mol K): 28.108
Atomization energy at 0 K (kcal/mol): -1348.201203973
Atomization energy at 298.15 K (kcal/mol): -1355.753902297
Atomization enthalpy at 298.15 K (kcal/mol): -1363.458457799
Atomization free energy at 298.15 K (kcal/mol): -1253.91358416