Molecule SMILES: CC(=O)Nc1ccn[nH]1
Rotational constants A, B, C (GHz): 5.03266, 0.97331, 0.81986
Dipole moment mu (Debye): 4.6832
Isotropic polarizability alpha (Bohr^3): 74.54
HOMO energy (Hartree): -0.2161
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1343.6309
Zero-point vibrational energy (Hartree): 0.125327
Internal energy at 0 K (Hartree): -434.118701
Internal energy at 298.15 K (Hartree): -434.110006
Enthalpy at 298.15 K (Hartree): -434.109062
Free energy at 298.15 K (Hartree): -434.153581
Heat capacity at 298.15 K (cal/mol K): 30.72
Atomization energy at 0 K (kcal/mol): -1610.670020912
Atomization energy at 298.15 K (kcal/mol): -1619.433811606
Atomization enthalpy at 298.15 K (kcal/mol): -1628.323731609
Atomization free energy at 298.15 K (kcal/mol): -1502.434758556