Molecule SMILES: c1cnc(cc1CO)F
Rotational constants A, B, C (GHz): 3.77299, 1.05553, 0.83834
Dipole moment mu (Debye): 2.5227
Isotropic polarizability alpha (Bohr^3): 69.99
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): -0.0334
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1267.3175
Zero-point vibrational energy (Hartree): 0.113557
Internal energy at 0 K (Hartree): -461.969609
Internal energy at 298.15 K (Hartree): -461.962018
Enthalpy at 298.15 K (Hartree): -461.961074
Free energy at 298.15 K (Hartree): -462.002295
Heat capacity at 298.15 K (cal/mol K): 28.279
Atomization energy at 0 K (kcal/mol): -1581.4287290211
Atomization energy at 298.15 K (kcal/mol): -1589.9973644161
Atomization enthalpy at 298.15 K (kcal/mol): -1598.2942884141
Atomization free energy at 298.15 K (kcal/mol): -1478.9496067221