Molecule SMILES: Cc1c(cnnc1O)F
Rotational constants A, B, C (GHz): 2.35643, 1.82683, 1.03561
Dipole moment mu (Debye): 2.4119
Isotropic polarizability alpha (Bohr^3): 67.3
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0451
HOMO-LUMO gap (Hartree): 0.1989
Electronic spatial extent r2 (Bohr^2): 1048.5492
Zero-point vibrational energy (Hartree): 0.100648
Internal energy at 0 K (Hartree): -478.005366
Internal energy at 298.15 K (Hartree): -477.997721
Enthalpy at 298.15 K (Hartree): -477.996777
Free energy at 298.15 K (Hartree): -478.037751
Heat capacity at 298.15 K (cal/mol K): 28.298
Atomization energy at 0 K (kcal/mol): -1455.26239699
Atomization energy at 298.15 K (kcal/mol): -1462.907966646
Atomization enthalpy at 298.15 K (kcal/mol): -1470.611894639
Atomization free energy at 298.15 K (kcal/mol): -1358.971768449