Molecule SMILES: CC1=NC(C=O)C(=O)N1
Rotational constants A, B, C (GHz): 2.82609, 1.36223, 1.03235
Dipole moment mu (Debye): 4.686
Isotropic polarizability alpha (Bohr^3): 68.33
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1139.386
Zero-point vibrational energy (Hartree): 0.111413
Internal energy at 0 K (Hartree): -454.006764
Internal energy at 298.15 K (Hartree): -453.998192
Enthalpy at 298.15 K (Hartree): -453.997248
Free energy at 298.15 K (Hartree): -454.04113
Heat capacity at 298.15 K (cal/mol K): 30.039
Atomization energy at 0 K (kcal/mol): -1552.699484474
Atomization energy at 298.15 K (kcal/mol): -1560.651906031
Atomization enthalpy at 298.15 K (kcal/mol): -1568.948830029
Atomization free energy at 298.15 K (kcal/mol): -1450.879246625