Molecule SMILES: CCc1ncc(cn1)F
Rotational constants A, B, C (GHz): 4.65229, 0.98513, 0.87671
Dipole moment mu (Debye): 0.3266
Isotropic polarizability alpha (Bohr^3): 74.04
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.048
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 1294.6926
Zero-point vibrational energy (Hartree): 0.124792
Internal energy at 0 K (Hartree): -442.090868
Internal energy at 298.15 K (Hartree): -442.08296
Enthalpy at 298.15 K (Hartree): -442.082016
Free energy at 298.15 K (Hartree): -442.124506
Heat capacity at 298.15 K (cal/mol K): 28.911
Atomization energy at 0 K (kcal/mol): -1645.248904357
Atomization energy at 298.15 K (kcal/mol): -1654.5071721431
Atomization enthalpy at 298.15 K (kcal/mol): -1663.397092146
Atomization free energy at 298.15 K (kcal/mol): -1536.629606493