Molecule SMILES: CC(=O)N(C)C(=O)NC
Rotational constants A, B, C (GHz): 2.73556, 1.23546, 0.86489
Dipole moment mu (Debye): 2.0866
Isotropic polarizability alpha (Bohr^3): 75.12
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0064
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1343.4097
Zero-point vibrational energy (Hartree): 0.157618
Internal energy at 0 K (Hartree): -456.422418
Internal energy at 298.15 K (Hartree): -456.411939
Enthalpy at 298.15 K (Hartree): -456.410994
Free energy at 298.15 K (Hartree): -456.459307
Heat capacity at 298.15 K (cal/mol K): 35.994
Atomization energy at 0 K (kcal/mol): -1812.840870532
Atomization energy at 298.15 K (kcal/mol): -1823.150843402
Atomization enthalpy at 298.15 K (kcal/mol): -1833.819123911
Atomization free energy at 298.15 K (kcal/mol): -1685.861914346