Molecule SMILES: CCc1ccnc(n1)F
Rotational constants A, B, C (GHz): 2.94682, 1.26036, 0.93864
Dipole moment mu (Debye): 3.6673
Isotropic polarizability alpha (Bohr^3): 73.29
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): -0.0476
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1217.3842
Zero-point vibrational energy (Hartree): 0.125269
Internal energy at 0 K (Hartree): -442.106343
Internal energy at 298.15 K (Hartree): -442.098548
Enthalpy at 298.15 K (Hartree): -442.097603
Free energy at 298.15 K (Hartree): -442.139623
Heat capacity at 298.15 K (cal/mol K): 28.561
Atomization energy at 0 K (kcal/mol): -1654.959606132
Atomization energy at 298.15 K (kcal/mol): -1664.2887824351
Atomization enthalpy at 298.15 K (kcal/mol): -1673.178074929
Atomization free energy at 298.15 K (kcal/mol): -1546.115660046