Molecule SMILES: c1cnc(cc1O)F
Rotational constants A, B, C (GHz): 3.98638, 1.82482, 1.25179
Dipole moment mu (Debye): 3.0751
Isotropic polarizability alpha (Bohr^3): 58.8
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 857.2273
Zero-point vibrational energy (Hartree): 0.085298
Internal energy at 0 K (Hartree): -422.692506
Internal energy at 298.15 K (Hartree): -422.686495
Enthalpy at 298.15 K (Hartree): -422.685551
Free energy at 298.15 K (Hartree): -422.722632
Heat capacity at 298.15 K (cal/mol K): 23.274
Atomization energy at 0 K (kcal/mol): -1311.734773456
Atomization energy at 298.15 K (kcal/mol): -1318.62858733
Atomization enthalpy at 298.15 K (kcal/mol): -1325.147150822
Atomization free energy at 298.15 K (kcal/mol): -1230.147308294