Molecule SMILES: c1c(ncc(n1)F)O
Rotational constants A, B, C (GHz): 6.03645, 1.56275, 1.24138
Dipole moment mu (Debye): 1.9966
Isotropic polarizability alpha (Bohr^3): 55.86
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0592
HOMO-LUMO gap (Hartree): 0.1878
Electronic spatial extent r2 (Bohr^2): 849.3959
Zero-point vibrational energy (Hartree): 0.073455
Internal energy at 0 K (Hartree): -438.740947
Internal energy at 298.15 K (Hartree): -438.73511
Enthalpy at 298.15 K (Hartree): -438.734166
Free energy at 298.15 K (Hartree): -438.770982
Heat capacity at 298.15 K (cal/mol K): 22.183
Atomization energy at 0 K (kcal/mol): -1193.527765581
Atomization energy at 298.15 K (kcal/mol): -1199.6415857681
Atomization enthalpy at 298.15 K (kcal/mol): -1205.567153255
Atomization free energy at 298.15 K (kcal/mol): -1118.260571067