Molecule SMILES: Cc1c(ncc(=O)o1)F
Rotational constants A, B, C (GHz): 3.01921, 1.46341, 0.99173
Dipole moment mu (Debye): 2.4312
Isotropic polarizability alpha (Bohr^3): 67.1
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0916
HOMO-LUMO gap (Hartree): 0.1534
Electronic spatial extent r2 (Bohr^2): 1079.0287
Zero-point vibrational energy (Hartree): 0.087628
Internal energy at 0 K (Hartree): -497.896612
Internal energy at 298.15 K (Hartree): -497.889034
Enthalpy at 298.15 K (Hartree): -497.88809
Free energy at 298.15 K (Hartree): -497.929034
Heat capacity at 298.15 K (cal/mol K): 27.583
Atomization energy at 0 K (kcal/mol): -1399.2892216991
Atomization energy at 298.15 K (kcal/mol): -1406.088281714
Atomization enthalpy at 298.15 K (kcal/mol): -1413.199213702
Atomization free energy at 298.15 K (kcal/mol): -1309.759375124