Molecule SMILES: c1c(c(c[nH]c1=O)N)F
Rotational constants A, B, C (GHz): 3.16615, 1.35401, 0.94949
Dipole moment mu (Debye): 4.9391
Isotropic polarizability alpha (Bohr^3): 69.88
HOMO energy (Hartree): -0.1964
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.1615
Electronic spatial extent r2 (Bohr^2): 1123.8849
Zero-point vibrational energy (Hartree): 0.102077
Internal energy at 0 K (Hartree): -478.034075
Internal energy at 298.15 K (Hartree): -478.026438
Enthalpy at 298.15 K (Hartree): -478.025494
Free energy at 298.15 K (Hartree): -478.06613
Heat capacity at 298.15 K (cal/mol K): 29.218
Atomization energy at 0 K (kcal/mol): -1473.277552871
Atomization energy at 298.15 K (kcal/mol): -1480.928142599
Atomization enthalpy at 298.15 K (kcal/mol): -1488.632070592
Atomization free energy at 298.15 K (kcal/mol): -1376.77984636