Molecule SMILES: Cc1ccn(c1)C(=O)C
Rotational constants A, B, C (GHz): 4.06836, 1.07374, 0.85859
Dipole moment mu (Debye): 2.4767
Isotropic polarizability alpha (Bohr^3): 82.77
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.191
Electronic spatial extent r2 (Bohr^2): 1342.8669
Zero-point vibrational energy (Hartree): 0.147353
Internal energy at 0 K (Hartree): -402.024702
Internal energy at 298.15 K (Hartree): -402.015837
Enthalpy at 298.15 K (Hartree): -402.014892
Free energy at 298.15 K (Hartree): -402.058474
Heat capacity at 298.15 K (cal/mol K): 32.577
Atomization energy at 0 K (kcal/mol): -1848.893145109
Atomization energy at 298.15 K (kcal/mol): -1859.328619779
Atomization enthalpy at 298.15 K (kcal/mol): -1869.403904283
Atomization free energy at 298.15 K (kcal/mol): -1727.207854847