Molecule SMILES: CNc1c(cccn1)F
Rotational constants A, B, C (GHz): 2.53312, 1.58139, 0.98068
Dipole moment mu (Debye): 0.85
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.2031
LUMO energy (Hartree): -0.0103
HOMO-LUMO gap (Hartree): 0.1928
Electronic spatial extent r2 (Bohr^2): 1148.7404
Zero-point vibrational energy (Hartree): 0.125364
Internal energy at 0 K (Hartree): -442.093815
Internal energy at 298.15 K (Hartree): -442.085724
Enthalpy at 298.15 K (Hartree): -442.084779
Free energy at 298.15 K (Hartree): -442.126739
Heat capacity at 298.15 K (cal/mol K): 29.886
Atomization energy at 0 K (kcal/mol): -1647.09817338
Atomization energy at 298.15 K (kcal/mol): -1656.2416070191
Atomization enthalpy at 298.15 K (kcal/mol): -1665.130899513
Atomization free energy at 298.15 K (kcal/mol): -1538.03083409