Molecule SMILES: C(=O)N(C(=N)N)C(=N)N
Rotational constants A, B, C (GHz): 2.23539, 1.57068, 1.02193
Dipole moment mu (Debye): 2.6967
Isotropic polarizability alpha (Bohr^3): 70.03
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1139.0044
Zero-point vibrational energy (Hartree): 0.125529
Internal energy at 0 K (Hartree): -467.427284
Internal energy at 298.15 K (Hartree): -467.418511
Enthalpy at 298.15 K (Hartree): -467.417567
Free energy at 298.15 K (Hartree): -467.461089
Heat capacity at 298.15 K (cal/mol K): 32.955
Atomization energy at 0 K (kcal/mol): -1506.757668057
Atomization energy at 298.15 K (kcal/mol): -1515.471258031
Atomization enthalpy at 298.15 K (kcal/mol): -1524.361178034
Atomization free energy at 298.15 K (kcal/mol): -1397.231619688