Molecule SMILES: CC(=O)Nc1cnoc1
Rotational constants A, B, C (GHz): 5.12376, 0.96779, 0.8182
Dipole moment mu (Debye): 4.881
Isotropic polarizability alpha (Bohr^3): 69.69
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1327.2718
Zero-point vibrational energy (Hartree): 0.112582
Internal energy at 0 K (Hartree): -453.969414
Internal energy at 298.15 K (Hartree): -453.961096
Enthalpy at 298.15 K (Hartree): -453.960152
Free energy at 298.15 K (Hartree): -454.004074
Heat capacity at 298.15 K (cal/mol K): 29.271
Atomization energy at 0 K (kcal/mol): -1529.262023324
Atomization energy at 298.15 K (kcal/mol): -1537.373832167
Atomization enthalpy at 298.15 K (kcal/mol): -1545.670756165
Atomization free energy at 298.15 K (kcal/mol): -1427.626273121