Molecule SMILES: C(=O)(C(=O)N)N
Rotational constants A, B, C (GHz): 5.64251, 3.73654, 2.24793
Dipole moment mu (Debye): 0.0024
Isotropic polarizability alpha (Bohr^3): 39.85
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 513.8164
Zero-point vibrational energy (Hartree): 0.073748
Internal energy at 0 K (Hartree): -338.559964
Internal energy at 298.15 K (Hartree): -338.553802
Enthalpy at 298.15 K (Hartree): -338.552858
Free energy at 298.15 K (Hartree): -338.589499
Heat capacity at 298.15 K (cal/mol K): 21.839
Atomization energy at 0 K (kcal/mol): -984.215236032
Atomization energy at 298.15 K (kcal/mol): -989.235308032
Atomization enthalpy at 298.15 K (kcal/mol): -994.569134532
Atomization free energy at 298.15 K (kcal/mol): -920.115819191