Molecule SMILES: C(CC=O)CC(=O)N
Rotational constants A, B, C (GHz): 7.10173, 0.69972, 0.66025
Dipole moment mu (Debye): 4.6108
Isotropic polarizability alpha (Bohr^3): 66.4
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1611.303
Zero-point vibrational energy (Hartree): 0.139618
Internal energy at 0 K (Hartree): -401.04784
Internal energy at 298.15 K (Hartree): -401.038091
Enthalpy at 298.15 K (Hartree): -401.037147
Free energy at 298.15 K (Hartree): -401.084536
Heat capacity at 298.15 K (cal/mol K): 32.187
Atomization energy at 0 K (kcal/mol): -1630.584646536
Atomization energy at 298.15 K (kcal/mol): -1639.575595488
Atomization enthalpy at 298.15 K (kcal/mol): -1649.059139005
Atomization free energy at 298.15 K (kcal/mol): -1519.605287323