Molecule SMILES: Cc1ncc(c(n1)F)N
Rotational constants A, B, C (GHz): 3.18268, 1.39288, 0.97556
Dipole moment mu (Debye): 2.7355
Isotropic polarizability alpha (Bohr^3): 73.07
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.1953
Electronic spatial extent r2 (Bohr^2): 1142.5631
Zero-point vibrational energy (Hartree): 0.112927
Internal energy at 0 K (Hartree): -458.160496
Internal energy at 298.15 K (Hartree): -458.152389
Enthalpy at 298.15 K (Hartree): -458.151445
Free energy at 298.15 K (Hartree): -458.193541
Heat capacity at 298.15 K (cal/mol K): 29.971
Atomization energy at 0 K (kcal/mol): -1540.3369296651
Atomization energy at 298.15 K (kcal/mol): -1548.5811429071
Atomization enthalpy at 298.15 K (kcal/mol): -1556.878066905
Atomization free energy at 298.15 K (kcal/mol): -1437.722892931