Molecule SMILES: C(=O)NC(=O)NC(=N)N
Rotational constants A, B, C (GHz): 5.06475, 0.82734, 0.71395
Dipole moment mu (Debye): 2.8745
Isotropic polarizability alpha (Bohr^3): 68.74
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1480.2289
Zero-point vibrational energy (Hartree): 0.112836
Internal energy at 0 K (Hartree): -487.334152
Internal energy at 298.15 K (Hartree): -487.324944
Enthalpy at 298.15 K (Hartree): -487.324
Free energy at 298.15 K (Hartree): -487.369281
Heat capacity at 298.15 K (cal/mol K): 32.448
Atomization energy at 0 K (kcal/mol): -1460.587438364
Atomization energy at 298.15 K (kcal/mol): -1468.139509179
Atomization enthalpy at 298.15 K (kcal/mol): -1476.436433177
Atomization free energy at 298.15 K (kcal/mol): -1358.629776044