Molecule SMILES: C(=O)C(=O)NC(=N)N
Rotational constants A, B, C (GHz): 3.91387, 1.42406, 1.04566
Dipole moment mu (Debye): 2.0844
Isotropic polarizability alpha (Bohr^3): 59.74
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0945
HOMO-LUMO gap (Hartree): 0.1488
Electronic spatial extent r2 (Bohr^2): 1032.4329
Zero-point vibrational energy (Hartree): 0.095463
Internal energy at 0 K (Hartree): -431.968421
Internal energy at 298.15 K (Hartree): -431.960526
Enthalpy at 298.15 K (Hartree): -431.959582
Free energy at 298.15 K (Hartree): -432.001051
Heat capacity at 298.15 K (cal/mol K): 28.041
Atomization energy at 0 K (kcal/mol): -1283.882786491
Atomization energy at 298.15 K (kcal/mol): -1290.481671135
Atomization enthalpy at 298.15 K (kcal/mol): -1297.593230632
Atomization free energy at 298.15 K (kcal/mol): -1196.47768539