Molecule SMILES: CC(=O)c1cc([nH]c1)N
Rotational constants A, B, C (GHz): 4.22019, 1.00921, 0.8209
Dipole moment mu (Debye): 4.7536
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.2011
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.1836
Electronic spatial extent r2 (Bohr^2): 1358.3481
Zero-point vibrational energy (Hartree): 0.136496
Internal energy at 0 K (Hartree): -418.067756
Internal energy at 298.15 K (Hartree): -418.058744
Enthalpy at 298.15 K (Hartree): -418.0578
Free energy at 298.15 K (Hartree): -418.101799
Heat capacity at 298.15 K (cal/mol K): 32.885
Atomization energy at 0 K (kcal/mol): -1727.305746251
Atomization energy at 298.15 K (kcal/mol): -1736.7597968451
Atomization enthalpy at 298.15 K (kcal/mol): -1746.242712853
Atomization free energy at 298.15 K (kcal/mol): -1612.1678848951