Molecule SMILES: CCN(C(=O)C)C(=O)N
Rotational constants A, B, C (GHz): 1.91132, 1.68137, 0.96644
Dipole moment mu (Debye): 2.2169
Isotropic polarizability alpha (Bohr^3): 73.71
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 1234.0063
Zero-point vibrational energy (Hartree): 0.158389
Internal energy at 0 K (Hartree): -456.428963
Internal energy at 298.15 K (Hartree): -456.419079
Enthalpy at 298.15 K (Hartree): -456.418135
Free energy at 298.15 K (Hartree): -456.463916
Heat capacity at 298.15 K (cal/mol K): 36.036
Atomization energy at 0 K (kcal/mol): -1816.9479169371
Atomization energy at 298.15 K (kcal/mol): -1827.631257662
Atomization enthalpy at 298.15 K (kcal/mol): -1838.30016568
Atomization free energy at 298.15 K (kcal/mol): -1688.754103327