Molecule SMILES: c1cc([nH]c1CO)N
Rotational constants A, B, C (GHz): 4.58875, 1.34584, 1.09653
Dipole moment mu (Debye): 2.0229
Isotropic polarizability alpha (Bohr^3): 69.57
HOMO energy (Hartree): -0.1814
LUMO energy (Hartree): 0.0395
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1060.5353
Zero-point vibrational energy (Hartree): 0.13213
Internal energy at 0 K (Hartree): -379.9476
Internal energy at 298.15 K (Hartree): -379.939492
Enthalpy at 298.15 K (Hartree): -379.938547
Free energy at 298.15 K (Hartree): -379.980431
Heat capacity at 298.15 K (cal/mol K): 29.788
Atomization energy at 0 K (kcal/mol): -1555.7548257951
Atomization energy at 298.15 K (kcal/mol): -1564.886964272
Atomization enthalpy at 298.15 K (kcal/mol): -1573.776884275
Atomization free energy at 298.15 K (kcal/mol): -1448.983541936