Molecule SMILES: CCN(C=O)C(=O)NC
Rotational constants A, B, C (GHz): 2.15559, 1.35388, 0.89646
Dipole moment mu (Debye): 1.1811
Isotropic polarizability alpha (Bohr^3): 75.29
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 1330.9822
Zero-point vibrational energy (Hartree): 0.158548
Internal energy at 0 K (Hartree): -456.418808
Internal energy at 298.15 K (Hartree): -456.408673
Enthalpy at 298.15 K (Hartree): -456.407729
Free energy at 298.15 K (Hartree): -456.454755
Heat capacity at 298.15 K (cal/mol K): 35.116
Atomization energy at 0 K (kcal/mol): -1810.5755630421
Atomization energy at 298.15 K (kcal/mol): -1821.101399008
Atomization enthalpy at 298.15 K (kcal/mol): -1831.770307026
Atomization free energy at 298.15 K (kcal/mol): -1683.005493378