Molecule SMILES: CC(=O)c1cc(c[nH]1)N
Rotational constants A, B, C (GHz): 4.16653, 1.02603, 0.8284
Dipole moment mu (Debye): 4.4148
Isotropic polarizability alpha (Bohr^3): 82.51
HOMO energy (Hartree): -0.193
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.162
Electronic spatial extent r2 (Bohr^2): 1347.8648
Zero-point vibrational energy (Hartree): 0.136281
Internal energy at 0 K (Hartree): -418.065449
Internal energy at 298.15 K (Hartree): -418.056419
Enthalpy at 298.15 K (Hartree): -418.055474
Free energy at 298.15 K (Hartree): -418.099301
Heat capacity at 298.15 K (cal/mol K): 33.255
Atomization energy at 0 K (kcal/mol): -1725.8580829881
Atomization energy at 298.15 K (kcal/mol): -1735.30083842
Atomization enthalpy at 298.15 K (kcal/mol): -1744.783126919
Atomization free energy at 298.15 K (kcal/mol): -1610.6003674131