Molecule SMILES: C(=O)(C(=O)NC(=O)N)N
Rotational constants A, B, C (GHz): 3.59236, 1.00515, 0.78744
Dipole moment mu (Debye): 3.2178
Isotropic polarizability alpha (Bohr^3): 61.41
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0532
HOMO-LUMO gap (Hartree): 0.1965
Electronic spatial extent r2 (Bohr^2): 1342.4838
Zero-point vibrational energy (Hartree): 0.100992
Internal energy at 0 K (Hartree): -507.24497
Internal energy at 298.15 K (Hartree): -507.235862
Enthalpy at 298.15 K (Hartree): -507.234918
Free energy at 298.15 K (Hartree): -507.279711
Heat capacity at 298.15 K (cal/mol K): 32.293
Atomization energy at 0 K (kcal/mol): -1416.8958692211
Atomization energy at 298.15 K (kcal/mol): -1423.622138192
Atomization enthalpy at 298.15 K (kcal/mol): -1431.326066185
Atomization free energy at 298.15 K (kcal/mol): -1321.432297542