Molecule SMILES: c1c(cnc(n1)O)F
Rotational constants A, B, C (GHz): 6.01545, 1.56246, 1.2403
Dipole moment mu (Debye): 1.561
Isotropic polarizability alpha (Bohr^3): 55.02
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0544
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 849.1874
Zero-point vibrational energy (Hartree): 0.073761
Internal energy at 0 K (Hartree): -438.741151
Internal energy at 298.15 K (Hartree): -438.735329
Enthalpy at 298.15 K (Hartree): -438.734384
Free energy at 298.15 K (Hartree): -438.771199
Heat capacity at 298.15 K (cal/mol K): 22.026
Atomization energy at 0 K (kcal/mol): -1193.655777417
Atomization energy at 298.15 K (kcal/mol): -1199.779010239
Atomization enthalpy at 298.15 K (kcal/mol): -1205.703950217
Atomization free energy at 298.15 K (kcal/mol): -1118.3967405201