Molecule SMILES: c1c(cc(oc1=O)F)N
Rotational constants A, B, C (GHz): 2.0118, 1.79556, 0.94908
Dipole moment mu (Debye): 6.2815
Isotropic polarizability alpha (Bohr^3): 66.32
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.1908
Electronic spatial extent r2 (Bohr^2): 1109.7154
Zero-point vibrational energy (Hartree): 0.088815
Internal energy at 0 K (Hartree): -497.917999
Internal energy at 298.15 K (Hartree): -497.910469
Enthalpy at 298.15 K (Hartree): -497.909525
Free energy at 298.15 K (Hartree): -497.949958
Heat capacity at 298.15 K (cal/mol K): 28.755
Atomization energy at 0 K (kcal/mol): -1412.7097566821
Atomization energy at 298.15 K (kcal/mol): -1419.538937129
Atomization enthalpy at 298.15 K (kcal/mol): -1426.649869117
Atomization free energy at 298.15 K (kcal/mol): -1322.88937344