Molecule SMILES: c1c(nnc(n1)F)CO
Rotational constants A, B, C (GHz): 5.15226, 1.01976, 0.85581
Dipole moment mu (Debye): 4.3533
Isotropic polarizability alpha (Bohr^3): 62.49
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0821
HOMO-LUMO gap (Hartree): 0.1678
Electronic spatial extent r2 (Bohr^2): 1217.2307
Zero-point vibrational energy (Hartree): 0.088757
Internal energy at 0 K (Hartree): -494.032238
Internal energy at 298.15 K (Hartree): -494.024619
Enthalpy at 298.15 K (Hartree): -494.023675
Free energy at 298.15 K (Hartree): -494.065484
Heat capacity at 298.15 K (cal/mol K): 26.905
Atomization energy at 0 K (kcal/mol): -1323.5206474941
Atomization energy at 298.15 K (kcal/mol): -1330.293352131
Atomization enthalpy at 298.15 K (kcal/mol): -1337.404284119
Atomization free energy at 298.15 K (kcal/mol): -1234.147678169