Molecule SMILES: Cc1nc(=O)cc(o1)F
Rotational constants A, B, C (GHz): 2.00837, 1.85598, 0.97039
Dipole moment mu (Debye): 4.3268
Isotropic polarizability alpha (Bohr^3): 63.32
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): -0.0457
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 1102.5769
Zero-point vibrational energy (Hartree): 0.087986
Internal energy at 0 K (Hartree): -497.906703
Internal energy at 298.15 K (Hartree): -497.899099
Enthalpy at 298.15 K (Hartree): -497.898155
Free energy at 298.15 K (Hartree): -497.939331
Heat capacity at 298.15 K (cal/mol K): 27.411
Atomization energy at 0 K (kcal/mol): -1405.6214150181
Atomization energy at 298.15 K (kcal/mol): -1412.404159799
Atomization enthalpy at 298.15 K (kcal/mol): -1419.515091787
Atomization free energy at 298.15 K (kcal/mol): -1316.220835297