Molecule SMILES: c1[nH]c(=O)c(c(n1)N)F
Rotational constants A, B, C (GHz): 2.39878, 1.89396, 1.05888
Dipole moment mu (Debye): 3.9695
Isotropic polarizability alpha (Bohr^3): 65.87
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.1852
Electronic spatial extent r2 (Bohr^2): 1014.4452
Zero-point vibrational energy (Hartree): 0.090933
Internal energy at 0 K (Hartree): -494.099833
Internal energy at 298.15 K (Hartree): -494.092476
Enthalpy at 298.15 K (Hartree): -494.091532
Free energy at 298.15 K (Hartree): -494.13154
Heat capacity at 298.15 K (cal/mol K): 28.013
Atomization energy at 0 K (kcal/mol): -1365.937118349
Atomization energy at 298.15 K (kcal/mol): -1372.874230344
Atomization enthalpy at 298.15 K (kcal/mol): -1379.985162332
Atomization free energy at 298.15 K (kcal/mol): -1275.598412673