Molecule SMILES: C1C(=C(C(=O)N1)C=O)N
Rotational constants A, B, C (GHz): 2.1956, 1.7263, 0.97348
Dipole moment mu (Debye): 9.0453
Isotropic polarizability alpha (Bohr^3): 73.22
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): -0.0443
HOMO-LUMO gap (Hartree): 0.1829
Electronic spatial extent r2 (Bohr^2): 1129.9911
Zero-point vibrational energy (Hartree): 0.112561
Internal energy at 0 K (Hartree): -454.007395
Internal energy at 298.15 K (Hartree): -453.99865
Enthalpy at 298.15 K (Hartree): -453.997706
Free energy at 298.15 K (Hartree): -454.040883
Heat capacity at 298.15 K (cal/mol K): 31.267
Atomization energy at 0 K (kcal/mol): -1553.095442653
Atomization energy at 298.15 K (kcal/mol): -1560.939305153
Atomization enthalpy at 298.15 K (kcal/mol): -1569.236229151
Atomization free energy at 298.15 K (kcal/mol): -1450.724251902