Molecule SMILES: Cc1c(cncn1)F
Rotational constants A, B, C (GHz): 3.3342, 2.31046, 1.37632
Dipole moment mu (Debye): 1.439
Isotropic polarizability alpha (Bohr^3): 62.12
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0445
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 822.7224
Zero-point vibrational energy (Hartree): 0.096222
Internal energy at 0 K (Hartree): -402.803939
Internal energy at 298.15 K (Hartree): -402.797267
Enthalpy at 298.15 K (Hartree): -402.796323
Free energy at 298.15 K (Hartree): -402.835209
Heat capacity at 298.15 K (cal/mol K): 24.084
Atomization energy at 0 K (kcal/mol): -1369.389045358
Atomization energy at 298.15 K (kcal/mol): -1376.756628527
Atomization enthalpy at 298.15 K (kcal/mol): -1383.868188024
Atomization free energy at 298.15 K (kcal/mol): -1281.781886359