Molecule SMILES: c1(c(=O)nc(on1)F)N
Rotational constants A, B, C (GHz): 3.38952, 1.45269, 1.01687
Dipole moment mu (Debye): 2.9403
Isotropic polarizability alpha (Bohr^3): 56.17
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): -0.0687
HOMO-LUMO gap (Hartree): 0.1966
Electronic spatial extent r2 (Bohr^2): 1016.7601
Zero-point vibrational energy (Hartree): 0.06488
Internal energy at 0 K (Hartree): -529.976737
Internal energy at 298.15 K (Hartree): -529.969195
Enthalpy at 298.15 K (Hartree): -529.968251
Free energy at 298.15 K (Hartree): -530.010375
Heat capacity at 298.15 K (cal/mol K): 26.605
Atomization energy at 0 K (kcal/mol): -1152.360037636
Atomization energy at 298.15 K (kcal/mol): -1157.403327469
Atomization enthalpy at 298.15 K (kcal/mol): -1163.3282674471
Atomization free energy at 298.15 K (kcal/mol): -1076.347989939