Molecule SMILES: c1cnc(c(n1)O)F
Rotational constants A, B, C (GHz): 3.36447, 2.47075, 1.42458
Dipole moment mu (Debye): 2.387
Isotropic polarizability alpha (Bohr^3): 55.93
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0499
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 765.5522
Zero-point vibrational energy (Hartree): 0.073641
Internal energy at 0 K (Hartree): -438.740544
Internal energy at 298.15 K (Hartree): -438.734708
Enthalpy at 298.15 K (Hartree): -438.733764
Free energy at 298.15 K (Hartree): -438.770568
Heat capacity at 298.15 K (cal/mol K): 22.088
Atomization energy at 0 K (kcal/mol): -1193.274879454
Atomization energy at 298.15 K (kcal/mol): -1199.3893271501
Atomization enthalpy at 298.15 K (kcal/mol): -1205.314894637
Atomization free energy at 298.15 K (kcal/mol): -1118.0007823411