Molecule SMILES: CC(=O)Nc1conn1
Rotational constants A, B, C (GHz): 5.16772, 0.99341, 0.83766
Dipole moment mu (Debye): 3.7378
Isotropic polarizability alpha (Bohr^3): 66.09
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.042
HOMO-LUMO gap (Hartree): 0.2042
Electronic spatial extent r2 (Bohr^2): 1285.6717
Zero-point vibrational energy (Hartree): 0.100184
Internal energy at 0 K (Hartree): -470.016013
Internal energy at 298.15 K (Hartree): -470.007831
Enthalpy at 298.15 K (Hartree): -470.006887
Free energy at 298.15 K (Hartree): -470.050273
Heat capacity at 298.15 K (cal/mol K): 28.534
Atomization energy at 0 K (kcal/mol): -1409.899143871
Atomization energy at 298.15 K (kcal/mol): -1417.207113685
Atomization enthalpy at 298.15 K (kcal/mol): -1424.911041678
Atomization free energy at 298.15 K (kcal/mol): -1314.389764035