Molecule SMILES: CC(=O)c1c[nH]c(n1)N
Rotational constants A, B, C (GHz): 3.97477, 1.09198, 0.86254
Dipole moment mu (Debye): 5.3754
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.2103
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.1874
Electronic spatial extent r2 (Bohr^2): 1283.6395
Zero-point vibrational energy (Hartree): 0.125198
Internal energy at 0 K (Hartree): -434.135168
Internal energy at 298.15 K (Hartree): -434.126507
Enthalpy at 298.15 K (Hartree): -434.125563
Free energy at 298.15 K (Hartree): -434.168742
Heat capacity at 298.15 K (cal/mol K): 31.641
Atomization energy at 0 K (kcal/mol): -1621.0032116151
Atomization energy at 298.15 K (kcal/mol): -1629.7883376151
Atomization enthalpy at 298.15 K (kcal/mol): -1638.678257618
Atomization free energy at 298.15 K (kcal/mol): -1511.948422505