Molecule SMILES: CCNC(=O)CC(=O)N
Rotational constants A, B, C (GHz): 4.35485, 0.73269, 0.66738
Dipole moment mu (Debye): 3.6053
Isotropic polarizability alpha (Bohr^3): 75.08
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 1699.3067
Zero-point vibrational energy (Hartree): 0.158791
Internal energy at 0 K (Hartree): -456.423868
Internal energy at 298.15 K (Hartree): -456.413689
Enthalpy at 298.15 K (Hartree): -456.412745
Free energy at 298.15 K (Hartree): -456.461129
Heat capacity at 298.15 K (cal/mol K): 35.915
Atomization energy at 0 K (kcal/mol): -1813.7507585821
Atomization energy at 298.15 K (kcal/mol): -1824.248984152
Atomization enthalpy at 298.15 K (kcal/mol): -1834.91789217
Atomization free energy at 298.15 K (kcal/mol): -1687.005235744