Molecule SMILES: CC(=O)C1=NCC(=O)N1
Rotational constants A, B, C (GHz): 4.02388, 1.10131, 0.87394
Dipole moment mu (Debye): 2.3995
Isotropic polarizability alpha (Bohr^3): 68.59
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.0806
HOMO-LUMO gap (Hartree): 0.176
Electronic spatial extent r2 (Bohr^2): 1252.4666
Zero-point vibrational energy (Hartree): 0.111961
Internal energy at 0 K (Hartree): -454.019842
Internal energy at 298.15 K (Hartree): -454.011429
Enthalpy at 298.15 K (Hartree): -454.010484
Free energy at 298.15 K (Hartree): -454.053757
Heat capacity at 298.15 K (cal/mol K): 29.843
Atomization energy at 0 K (kcal/mol): -1560.906047176
Atomization energy at 298.15 K (kcal/mol): -1568.958242664
Atomization enthalpy at 298.15 K (kcal/mol): -1577.254539153
Atomization free energy at 298.15 K (kcal/mol): -1458.8028027681