Molecule SMILES: CCc1ccnc(c1)F
Rotational constants A, B, C (GHz): 3.13884, 1.12705, 0.88916
Dipole moment mu (Debye): 3.5134
Isotropic polarizability alpha (Bohr^3): 77.56
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1288.8003
Zero-point vibrational energy (Hartree): 0.136805
Internal energy at 0 K (Hartree): -426.049873
Internal energy at 298.15 K (Hartree): -426.041884
Enthalpy at 298.15 K (Hartree): -426.04094
Free energy at 298.15 K (Hartree): -426.083675
Heat capacity at 298.15 K (cal/mol K): 29.689
Atomization energy at 0 K (kcal/mol): -1768.128344246
Atomization energy at 298.15 K (kcal/mol): -1778.2249640561
Atomization enthalpy at 298.15 K (kcal/mol): -1787.707880064
Atomization free energy at 298.15 K (kcal/mol): -1653.2345838911