Molecule SMILES: CN(CC=O)CC(=O)N
Rotational constants A, B, C (GHz): 4.26615, 0.69994, 0.69223
Dipole moment mu (Debye): 1.811
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.2015
Electronic spatial extent r2 (Bohr^2): 1637.6013
Zero-point vibrational energy (Hartree): 0.156554
Internal energy at 0 K (Hartree): -456.367783
Internal energy at 298.15 K (Hartree): -456.357399
Enthalpy at 298.15 K (Hartree): -456.356455
Free energy at 298.15 K (Hartree): -456.404248
Heat capacity at 298.15 K (cal/mol K): 36.285
Atomization energy at 0 K (kcal/mol): -1778.556916317
Atomization energy at 298.15 K (kcal/mol): -1788.926502542
Atomization enthalpy at 298.15 K (kcal/mol): -1799.59541056
Atomization free energy at 298.15 K (kcal/mol): -1651.311896315