Molecule SMILES: C1C(=O)NC=CC(=O)N1
Rotational constants A, B, C (GHz): 3.3525, 1.3249, 1.0045
Dipole moment mu (Debye): 2.8415
Isotropic polarizability alpha (Bohr^3): 71.2
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.044
HOMO-LUMO gap (Hartree): 0.1973
Electronic spatial extent r2 (Bohr^2): 1110.3802
Zero-point vibrational energy (Hartree): 0.115524
Internal energy at 0 K (Hartree): -454.017481
Internal energy at 298.15 K (Hartree): -454.009936
Enthalpy at 298.15 K (Hartree): -454.008992
Free energy at 298.15 K (Hartree): -454.049797
Heat capacity at 298.15 K (cal/mol K): 28.476
Atomization energy at 0 K (kcal/mol): -1559.424498427
Atomization energy at 298.15 K (kcal/mol): -1568.021371727
Atomization enthalpy at 298.15 K (kcal/mol): -1576.318295725
Atomization free energy at 298.15 K (kcal/mol): -1456.317867128