Molecule SMILES: CC(=O)Nc1ccon1
Rotational constants A, B, C (GHz): 5.04124, 0.98618, 0.82909
Dipole moment mu (Debye): 1.4723
Isotropic polarizability alpha (Bohr^3): 69.74
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 1314.4316
Zero-point vibrational energy (Hartree): 0.112726
Internal energy at 0 K (Hartree): -453.977073
Internal energy at 298.15 K (Hartree): -453.968833
Enthalpy at 298.15 K (Hartree): -453.967889
Free energy at 298.15 K (Hartree): -454.011397
Heat capacity at 298.15 K (cal/mol K): 29.106
Atomization energy at 0 K (kcal/mol): -1534.068114755
Atomization energy at 298.15 K (kcal/mol): -1542.2288693
Atomization enthalpy at 298.15 K (kcal/mol): -1550.525793298
Atomization free energy at 298.15 K (kcal/mol): -1432.221521528