Molecule SMILES: c1cc(nc(c1F)O)F
Rotational constants A, B, C (GHz): 3.17131, 1.35631, 0.95001
Dipole moment mu (Debye): 0.9404
Isotropic polarizability alpha (Bohr^3): 60.61
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 1071.5932
Zero-point vibrational energy (Hartree): 0.077395
Internal energy at 0 K (Hartree): -521.941197
Internal energy at 298.15 K (Hartree): -521.934431
Enthalpy at 298.15 K (Hartree): -521.933487
Free energy at 298.15 K (Hartree): -521.972517
Heat capacity at 298.15 K (cal/mol K): 26.001
Atomization energy at 0 K (kcal/mol): -1330.706880562
Atomization energy at 298.15 K (kcal/mol): -1337.126925141
Atomization enthalpy at 298.15 K (kcal/mol): -1343.644861124
Atomization free energy at 298.15 K (kcal/mol): -1247.2582237061