Molecule SMILES: CC(=O)CN(C)C(=O)N
Rotational constants A, B, C (GHz): 2.80821, 1.09256, 0.94612
Dipole moment mu (Debye): 3.4303
Isotropic polarizability alpha (Bohr^3): 72.94
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): -0.0107
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1322.7574
Zero-point vibrational energy (Hartree): 0.156785
Internal energy at 0 K (Hartree): -456.400859
Internal energy at 298.15 K (Hartree): -456.390176
Enthalpy at 298.15 K (Hartree): -456.389232
Free energy at 298.15 K (Hartree): -456.437956
Heat capacity at 298.15 K (cal/mol K): 37.034
Atomization energy at 0 K (kcal/mol): -1799.3124040011
Atomization energy at 298.15 K (kcal/mol): -1809.494365035
Atomization enthalpy at 298.15 K (kcal/mol): -1820.163273053
Atomization free energy at 298.15 K (kcal/mol): -1672.463969687