Molecule SMILES: c1cc(=O)[nH]c(c1F)N
Rotational constants A, B, C (GHz): 3.10179, 1.37875, 0.95561
Dipole moment mu (Debye): 4.3245
Isotropic polarizability alpha (Bohr^3): 71.17
HOMO energy (Hartree): -0.1966
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.1643
Electronic spatial extent r2 (Bohr^2): 1113.1046
Zero-point vibrational energy (Hartree): 0.101953
Internal energy at 0 K (Hartree): -478.03613
Internal energy at 298.15 K (Hartree): -478.028567
Enthalpy at 298.15 K (Hartree): -478.027623
Free energy at 298.15 K (Hartree): -478.068
Heat capacity at 298.15 K (cal/mol K): 29.255
Atomization energy at 0 K (kcal/mol): -1474.5670838661
Atomization energy at 298.15 K (kcal/mol): -1482.2641092601
Atomization enthalpy at 298.15 K (kcal/mol): -1489.968037253
Atomization free energy at 298.15 K (kcal/mol): -1377.95328819