Molecule SMILES: CC(=O)c1ccn(c1)C
Rotational constants A, B, C (GHz): 4.08927, 1.03331, 0.83353
Dipole moment mu (Debye): 4.3449
Isotropic polarizability alpha (Bohr^3): 82.98
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.2007
Electronic spatial extent r2 (Bohr^2): 1372.6215
Zero-point vibrational energy (Hartree): 0.147379
Internal energy at 0 K (Hartree): -402.013431
Internal energy at 298.15 K (Hartree): -402.004297
Enthalpy at 298.15 K (Hartree): -402.003353
Free energy at 298.15 K (Hartree): -402.048191
Heat capacity at 298.15 K (cal/mol K): 32.58
Atomization energy at 0 K (kcal/mol): -1841.8204911701
Atomization energy at 298.15 K (kcal/mol): -1852.0871659191
Atomization enthalpy at 298.15 K (kcal/mol): -1862.163077932
Atomization free energy at 298.15 K (kcal/mol): -1720.7551798