Molecule SMILES: CC(=O)N(C)CC(=O)N
Rotational constants A, B, C (GHz): 2.62689, 1.20746, 0.93678
Dipole moment mu (Debye): 3.067
Isotropic polarizability alpha (Bohr^3): 73.46
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 1284.732
Zero-point vibrational energy (Hartree): 0.158352
Internal energy at 0 K (Hartree): -456.4133
Internal energy at 298.15 K (Hartree): -456.403088
Enthalpy at 298.15 K (Hartree): -456.402144
Free energy at 298.15 K (Hartree): -456.449108
Heat capacity at 298.15 K (cal/mol K): 36.095
Atomization energy at 0 K (kcal/mol): -1807.11924347
Atomization energy at 298.15 K (kcal/mol): -1817.596761243
Atomization enthalpy at 298.15 K (kcal/mol): -1828.265669261
Atomization free energy at 298.15 K (kcal/mol): -1679.461950055