Molecule SMILES: c1cc(nc(c1)F)O
Rotational constants A, B, C (GHz): 3.73391, 1.95935, 1.28504
Dipole moment mu (Debye): 1.5287
Isotropic polarizability alpha (Bohr^3): 59.28
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 841.885
Zero-point vibrational energy (Hartree): 0.085529
Internal energy at 0 K (Hartree): -422.703019
Internal energy at 298.15 K (Hartree): -422.697096
Enthalpy at 298.15 K (Hartree): -422.696152
Free energy at 298.15 K (Hartree): -422.733075
Heat capacity at 298.15 K (cal/mol K): 23.039
Atomization energy at 0 K (kcal/mol): -1318.331775573
Atomization energy at 298.15 K (kcal/mol): -1325.280810239
Atomization enthalpy at 298.15 K (kcal/mol): -1331.799373731
Atomization free energy at 298.15 K (kcal/mol): -1236.700384781