Molecule SMILES: CN(CCC(=O)N)C=O
Rotational constants A, B, C (GHz): 4.1077, 0.67105, 0.62339
Dipole moment mu (Debye): 5.3954
Isotropic polarizability alpha (Bohr^3): 74.56
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 1766.0947
Zero-point vibrational energy (Hartree): 0.157634
Internal energy at 0 K (Hartree): -456.404478
Internal energy at 298.15 K (Hartree): -456.39378
Enthalpy at 298.15 K (Hartree): -456.392836
Free energy at 298.15 K (Hartree): -456.442867
Heat capacity at 298.15 K (cal/mol K): 36.238
Atomization energy at 0 K (kcal/mol): -1801.583359072
Atomization energy at 298.15 K (kcal/mol): -1811.755907471
Atomization enthalpy at 298.15 K (kcal/mol): -1822.424815489
Atomization free energy at 298.15 K (kcal/mol): -1675.545666386