Molecule SMILES: C(=N)NC(=O)NC(=N)N
Rotational constants A, B, C (GHz): 5.01725, 0.82202, 0.71483
Dipole moment mu (Debye): 5.0474
Isotropic polarizability alpha (Bohr^3): 73.23
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1509.2534
Zero-point vibrational energy (Hartree): 0.125021
Internal energy at 0 K (Hartree): -467.429646
Internal energy at 298.15 K (Hartree): -467.420171
Enthalpy at 298.15 K (Hartree): -467.419227
Free energy at 298.15 K (Hartree): -467.464913
Heat capacity at 298.15 K (cal/mol K): 33.756
Atomization energy at 0 K (kcal/mol): -1508.239844315
Atomization energy at 298.15 K (kcal/mol): -1516.512922971
Atomization enthalpy at 298.15 K (kcal/mol): -1525.402842974
Atomization free energy at 298.15 K (kcal/mol): -1399.631214104