Molecule SMILES: CC(=O)C(=O)N
Rotational constants A, B, C (GHz): 5.43774, 3.54714, 2.17517
Dipole moment mu (Debye): 1.1652
Isotropic polarizability alpha (Bohr^3): 43.45
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0632
HOMO-LUMO gap (Hartree): 0.1784
Electronic spatial extent r2 (Bohr^2): 547.5835
Zero-point vibrational energy (Hartree): 0.083247
Internal energy at 0 K (Hartree): -322.482659
Internal energy at 298.15 K (Hartree): -322.475927
Enthalpy at 298.15 K (Hartree): -322.474982
Free energy at 298.15 K (Hartree): -322.513285
Heat capacity at 298.15 K (cal/mol K): 22.796
Atomization energy at 0 K (kcal/mol): -1084.3098241311
Atomization energy at 298.15 K (kcal/mol): -1089.861396254
Atomization enthalpy at 298.15 K (kcal/mol): -1095.78759125
Atomization free energy at 298.15 K (kcal/mol): -1014.517645642