Molecule SMILES: COc1ccnc(c1)F
Rotational constants A, B, C (GHz): 3.85583, 1.1162, 0.87043
Dipole moment mu (Debye): 4.3516
Isotropic polarizability alpha (Bohr^3): 71.25
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 1239.9596
Zero-point vibrational energy (Hartree): 0.113327
Internal energy at 0 K (Hartree): -461.969743
Internal energy at 298.15 K (Hartree): -461.962248
Enthalpy at 298.15 K (Hartree): -461.961303
Free energy at 298.15 K (Hartree): -462.001996
Heat capacity at 298.15 K (cal/mol K): 28.034
Atomization energy at 0 K (kcal/mol): -1581.5128152271
Atomization energy at 298.15 K (kcal/mol): -1590.141691486
Atomization enthalpy at 298.15 K (kcal/mol): -1598.437987975
Atomization free energy at 298.15 K (kcal/mol): -1478.761981531