Molecule SMILES: c1cnc(c(c1N)F)O
Rotational constants A, B, C (GHz): 2.39105, 1.85134, 1.04418
Dipole moment mu (Debye): 2.7155
Isotropic polarizability alpha (Bohr^3): 68.94
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1044.1346
Zero-point vibrational energy (Hartree): 0.102346
Internal energy at 0 K (Hartree): -478.037519
Internal energy at 298.15 K (Hartree): -478.030088
Enthalpy at 298.15 K (Hartree): -478.029144
Free energy at 298.15 K (Hartree): -478.069105
Heat capacity at 298.15 K (cal/mol K): 29.105
Atomization energy at 0 K (kcal/mol): -1475.438693867
Atomization energy at 298.15 K (kcal/mol): -1483.218550449
Atomization enthalpy at 298.15 K (kcal/mol): -1490.922478442
Atomization free energy at 298.15 K (kcal/mol): -1378.646685635