Molecule SMILES: C(=O)N(C(=N)N)C(=O)N
Rotational constants A, B, C (GHz): 2.23661, 1.60078, 1.00186
Dipole moment mu (Debye): 2.4501
Isotropic polarizability alpha (Bohr^3): 64.79
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1127.84
Zero-point vibrational energy (Hartree): 0.113144
Internal energy at 0 K (Hartree): -487.332743
Internal energy at 298.15 K (Hartree): -487.323887
Enthalpy at 298.15 K (Hartree): -487.322943
Free energy at 298.15 K (Hartree): -487.367155
Heat capacity at 298.15 K (cal/mol K): 32.322
Atomization energy at 0 K (kcal/mol): -1459.703278183
Atomization energy at 298.15 K (kcal/mol): -1467.476232166
Atomization enthalpy at 298.15 K (kcal/mol): -1475.773156164
Atomization free energy at 298.15 K (kcal/mol): -1357.29569191