Molecule SMILES: c1c(cc(nc1N)F)O
Rotational constants A, B, C (GHz): 1.94793, 1.79662, 0.93516
Dipole moment mu (Debye): 2.3683
Isotropic polarizability alpha (Bohr^3): 68.93
HOMO energy (Hartree): -0.2161
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1136.765
Zero-point vibrational energy (Hartree): 0.10198
Internal energy at 0 K (Hartree): -478.048028
Internal energy at 298.15 K (Hartree): -478.040591
Enthalpy at 298.15 K (Hartree): -478.039647
Free energy at 298.15 K (Hartree): -478.079682
Heat capacity at 298.15 K (cal/mol K): 29.366
Atomization energy at 0 K (kcal/mol): -1482.0331859481
Atomization energy at 298.15 K (kcal/mol): -1489.809277476
Atomization enthalpy at 298.15 K (kcal/mol): -1497.513205469
Atomization free energy at 298.15 K (kcal/mol): -1385.283848328