Molecule SMILES: CCc1cnc(nc1)F
Rotational constants A, B, C (GHz): 4.71214, 0.97146, 0.86632
Dipole moment mu (Debye): 4.0485
Isotropic polarizability alpha (Bohr^3): 73.17
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): -0.05
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1306.8447
Zero-point vibrational energy (Hartree): 0.125287
Internal energy at 0 K (Hartree): -442.101657
Internal energy at 298.15 K (Hartree): -442.093839
Enthalpy at 298.15 K (Hartree): -442.092895
Free energy at 298.15 K (Hartree): -442.134966
Heat capacity at 298.15 K (cal/mol K): 28.544
Atomization energy at 0 K (kcal/mol): -1652.019098958
Atomization energy at 298.15 K (kcal/mol): -1661.3338425541
Atomization enthalpy at 298.15 K (kcal/mol): -1670.2237625571
Atomization free energy at 298.15 K (kcal/mol): -1543.1933506331