Molecule SMILES: COc1cccnc1F
Rotational constants A, B, C (GHz): 2.63282, 1.58132, 0.9942
Dipole moment mu (Debye): 4.2028
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 1119.3783
Zero-point vibrational energy (Hartree): 0.113316
Internal energy at 0 K (Hartree): -461.96185
Internal energy at 298.15 K (Hartree): -461.954357
Enthalpy at 298.15 K (Hartree): -461.953413
Free energy at 298.15 K (Hartree): -461.994065
Heat capacity at 298.15 K (cal/mol K): 28.03
Atomization energy at 0 K (kcal/mol): -1576.5598866901
Atomization energy at 298.15 K (kcal/mol): -1585.190017967
Atomization enthalpy at 298.15 K (kcal/mol): -1593.486941965
Atomization free energy at 298.15 K (kcal/mol): -1473.7852076521