Molecule SMILES: c1ccn(c1)CC(=O)N
Rotational constants A, B, C (GHz): 4.31363, 1.01122, 0.90918
Dipole moment mu (Debye): 4.7355
Isotropic polarizability alpha (Bohr^3): 75.43
HOMO energy (Hartree): -0.1979
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1284.5405
Zero-point vibrational energy (Hartree): 0.136963
Internal energy at 0 K (Hartree): -418.068635
Internal energy at 298.15 K (Hartree): -418.059903
Enthalpy at 298.15 K (Hartree): -418.058958
Free energy at 298.15 K (Hartree): -418.104462
Heat capacity at 298.15 K (cal/mol K): 31.584
Atomization energy at 0 K (kcal/mol): -1727.857326662
Atomization energy at 298.15 K (kcal/mol): -1737.487079776
Atomization enthalpy at 298.15 K (kcal/mol): -1746.969368275
Atomization free energy at 298.15 K (kcal/mol): -1613.838941362