Molecule SMILES: CC(=O)NCCC(=O)N
Rotational constants A, B, C (GHz): 3.75277, 0.85007, 0.73629
Dipole moment mu (Debye): 5.6154
Isotropic polarizability alpha (Bohr^3): 73.43
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 1532.0746
Zero-point vibrational energy (Hartree): 0.158581
Internal energy at 0 K (Hartree): -456.420987
Internal energy at 298.15 K (Hartree): -456.410625
Enthalpy at 298.15 K (Hartree): -456.409681
Free energy at 298.15 K (Hartree): -456.458317
Heat capacity at 298.15 K (cal/mol K): 36.163
Atomization energy at 0 K (kcal/mol): -1811.9429051531
Atomization energy at 298.15 K (kcal/mol): -1822.326296576
Atomization enthalpy at 298.15 K (kcal/mol): -1832.995204594
Atomization free energy at 298.15 K (kcal/mol): -1685.240680436