Molecule SMILES: c1c(ncnc1F)O
Rotational constants A, B, C (GHz): 4.27133, 1.84926, 1.29053
Dipole moment mu (Debye): 2.0283
Isotropic polarizability alpha (Bohr^3): 54.47
HOMO energy (Hartree): -0.2746
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.2406
Electronic spatial extent r2 (Bohr^2): 822.4183
Zero-point vibrational energy (Hartree): 0.074169
Internal energy at 0 K (Hartree): -438.75686
Internal energy at 298.15 K (Hartree): -438.751104
Enthalpy at 298.15 K (Hartree): -438.75016
Free energy at 298.15 K (Hartree): -438.786867
Heat capacity at 298.15 K (cal/mol K): 21.764
Atomization energy at 0 K (kcal/mol): -1203.513316298
Atomization energy at 298.15 K (kcal/mol): -1209.677964714
Atomization enthalpy at 298.15 K (kcal/mol): -1215.603532201
Atomization free energy at 298.15 K (kcal/mol): -1128.228551532