Molecule SMILES: COc1cnc(nc1)F
Rotational constants A, B, C (GHz): 5.22633, 1.02338, 0.8605
Dipole moment mu (Debye): 4.4528
Isotropic polarizability alpha (Bohr^3): 67.18
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.052
HOMO-LUMO gap (Hartree): 0.1944
Electronic spatial extent r2 (Bohr^2): 1236.5921
Zero-point vibrational energy (Hartree): 0.101549
Internal energy at 0 K (Hartree): -478.015565
Internal energy at 298.15 K (Hartree): -478.008188
Enthalpy at 298.15 K (Hartree): -478.007244
Free energy at 298.15 K (Hartree): -478.047886
Heat capacity at 298.15 K (cal/mol K): 26.972
Atomization energy at 0 K (kcal/mol): -1461.662361281
Atomization energy at 298.15 K (kcal/mol): -1469.4761033491
Atomization enthalpy at 298.15 K (kcal/mol): -1477.1800313421
Atomization free energy at 298.15 K (kcal/mol): -1365.331572164