Molecule SMILES: C(CC(=O)N)CNC=O
Rotational constants A, B, C (GHz): 4.82281, 0.54246, 0.51516
Dipole moment mu (Debye): 2.6979
Isotropic polarizability alpha (Bohr^3): 74.63
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 2068.4144
Zero-point vibrational energy (Hartree): 0.158179
Internal energy at 0 K (Hartree): -456.409231
Internal energy at 298.15 K (Hartree): -456.398479
Enthalpy at 298.15 K (Hartree): -456.397535
Free energy at 298.15 K (Hartree): -456.447939
Heat capacity at 298.15 K (cal/mol K): 36.075
Atomization energy at 0 K (kcal/mol): -1804.565909349
Atomization energy at 298.15 K (kcal/mol): -1814.704572262
Atomization enthalpy at 298.15 K (kcal/mol): -1825.37348028
Atomization free energy at 298.15 K (kcal/mol): -1678.728392034