Molecule SMILES: c1c(ncc(=O)[nH]1)F
Rotational constants A, B, C (GHz): 5.83892, 1.56771, 1.23588
Dipole moment mu (Debye): 3.1688
Isotropic polarizability alpha (Bohr^3): 57.11
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0755
HOMO-LUMO gap (Hartree): 0.1561
Electronic spatial extent r2 (Bohr^2): 850.4044
Zero-point vibrational energy (Hartree): 0.073428
Internal energy at 0 K (Hartree): -438.734676
Internal energy at 298.15 K (Hartree): -438.728756
Enthalpy at 298.15 K (Hartree): -438.727812
Free energy at 298.15 K (Hartree): -438.764861
Heat capacity at 298.15 K (cal/mol K): 22.343
Atomization energy at 0 K (kcal/mol): -1189.592656642
Atomization energy at 298.15 K (kcal/mol): -1195.654393582
Atomization enthalpy at 298.15 K (kcal/mol): -1201.579961069
Atomization free energy at 298.15 K (kcal/mol): -1114.419588478