Molecule SMILES: C1C=CC(=O)NC(=O)N1
Rotational constants A, B, C (GHz): 2.34061, 1.73941, 1.03677
Dipole moment mu (Debye): 4.8829
Isotropic polarizability alpha (Bohr^3): 69.41
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): -0.058
HOMO-LUMO gap (Hartree): 0.1987
Electronic spatial extent r2 (Bohr^2): 1080.6764
Zero-point vibrational energy (Hartree): 0.115584
Internal energy at 0 K (Hartree): -454.020589
Internal energy at 298.15 K (Hartree): -454.012987
Enthalpy at 298.15 K (Hartree): -454.012043
Free energy at 298.15 K (Hartree): -454.053203
Heat capacity at 298.15 K (cal/mol K): 28.237
Atomization energy at 0 K (kcal/mol): -1561.374796399
Atomization energy at 298.15 K (kcal/mol): -1569.9359016861
Atomization enthalpy at 298.15 K (kcal/mol): -1578.232825684
Atomization free energy at 298.15 K (kcal/mol): -1458.455162782