Molecule SMILES: CC(N)C(=O)NC(C)=O
Rotational constants A, B, C (GHz): 3.31588, 0.88594, 0.77224
Dipole moment mu (Debye): 4.9416
Isotropic polarizability alpha (Bohr^3): 74.51
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1525.3061
Zero-point vibrational energy (Hartree): 0.157003
Internal energy at 0 K (Hartree): -456.401833
Internal energy at 298.15 K (Hartree): -456.391033
Enthalpy at 298.15 K (Hartree): -456.390088
Free energy at 298.15 K (Hartree): -456.439108
Heat capacity at 298.15 K (cal/mol K): 37.133
Atomization energy at 0 K (kcal/mol): -1799.923597767
Atomization energy at 298.15 K (kcal/mol): -1810.032140248
Atomization enthalpy at 298.15 K (kcal/mol): -1820.700420757
Atomization free energy at 298.15 K (kcal/mol): -1673.186860055