Molecule SMILES: CCc1cnccc1F
Rotational constants A, B, C (GHz): 2.73469, 1.43034, 1.01054
Dipole moment mu (Debye): 1.2736
Isotropic polarizability alpha (Bohr^3): 77.57
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 1163.5803
Zero-point vibrational energy (Hartree): 0.137013
Internal energy at 0 K (Hartree): -426.042876
Internal energy at 298.15 K (Hartree): -426.034962
Enthalpy at 298.15 K (Hartree): -426.034018
Free energy at 298.15 K (Hartree): -426.075705
Heat capacity at 298.15 K (cal/mol K): 29.677
Atomization energy at 0 K (kcal/mol): -1763.737663773
Atomization energy at 298.15 K (kcal/mol): -1773.8813467581
Atomization enthalpy at 298.15 K (kcal/mol): -1783.364262766
Atomization free energy at 298.15 K (kcal/mol): -1648.2333371611