Molecule SMILES: c1[nH]c(=O)c(c(n1)F)N
Rotational constants A, B, C (GHz): 2.43838, 1.86605, 1.05815
Dipole moment mu (Debye): 1.7065
Isotropic polarizability alpha (Bohr^3): 66.35
HOMO energy (Hartree): -0.2066
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.1734
Electronic spatial extent r2 (Bohr^2): 1007.9683
Zero-point vibrational energy (Hartree): 0.091142
Internal energy at 0 K (Hartree): -494.104094
Internal energy at 298.15 K (Hartree): -494.096883
Enthalpy at 298.15 K (Hartree): -494.095939
Free energy at 298.15 K (Hartree): -494.135652
Heat capacity at 298.15 K (cal/mol K): 27.656
Atomization energy at 0 K (kcal/mol): -1368.610934198
Atomization energy at 298.15 K (kcal/mol): -1375.639662507
Atomization enthalpy at 298.15 K (kcal/mol): -1382.750594495
Atomization free energy at 298.15 K (kcal/mol): -1278.178729681