Molecule SMILES: CC(=O)C(=N)NCC=O
Rotational constants A, B, C (GHz): 3.98457, 0.81551, 0.71591
Dipole moment mu (Debye): 1.688
Isotropic polarizability alpha (Bohr^3): 72.16
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0604
HOMO-LUMO gap (Hartree): 0.1858
Electronic spatial extent r2 (Bohr^2): 1538.1755
Zero-point vibrational energy (Hartree): 0.132835
Internal energy at 0 K (Hartree): -455.175365
Internal energy at 298.15 K (Hartree): -455.165278
Enthalpy at 298.15 K (Hartree): -455.164334
Free energy at 298.15 K (Hartree): -455.212131
Heat capacity at 298.15 K (cal/mol K): 34.323
Atomization energy at 0 K (kcal/mol): -1658.155509469
Atomization energy at 298.15 K (kcal/mol): -1666.934360379
Atomization enthalpy at 298.15 K (kcal/mol): -1676.417276387
Atomization free energy at 298.15 K (kcal/mol): -1544.4703314481