Molecule SMILES: c1c(c(=O)c(c[nH]1)F)N
Rotational constants A, B, C (GHz): 2.38455, 1.79424, 1.02493
Dipole moment mu (Debye): 6.5291
Isotropic polarizability alpha (Bohr^3): 70.54
HOMO energy (Hartree): -0.1935
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.1753
Electronic spatial extent r2 (Bohr^2): 1053.2403
Zero-point vibrational energy (Hartree): 0.102314
Internal energy at 0 K (Hartree): -478.020198
Internal energy at 298.15 K (Hartree): -478.012652
Enthalpy at 298.15 K (Hartree): -478.011708
Free energy at 298.15 K (Hartree): -478.051943
Heat capacity at 298.15 K (cal/mol K): 29.398
Atomization energy at 0 K (kcal/mol): -1464.569610478
Atomization energy at 298.15 K (kcal/mol): -1472.277303525
Atomization enthalpy at 298.15 K (kcal/mol): -1479.981231518
Atomization free energy at 298.15 K (kcal/mol): -1367.877376177