Molecule SMILES: C(C(=N)NC=O)NC=O
Rotational constants A, B, C (GHz): 2.90348, 1.09231, 0.84276
Dipole moment mu (Debye): 4.2227
Isotropic polarizability alpha (Bohr^3): 68.52
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1308.5259
Zero-point vibrational energy (Hartree): 0.125398
Internal energy at 0 K (Hartree): -471.263973
Internal energy at 298.15 K (Hartree): -471.255094
Enthalpy at 298.15 K (Hartree): -471.25415
Free energy at 298.15 K (Hartree): -471.298259
Heat capacity at 298.15 K (cal/mol K): 31.171
Atomization energy at 0 K (kcal/mol): -1565.153655597
Atomization energy at 298.15 K (kcal/mol): -1573.801357126
Atomization enthalpy at 298.15 K (kcal/mol): -1582.691277129
Atomization free energy at 298.15 K (kcal/mol): -1456.289629223