Molecule SMILES: Cc1cc(=O)nc([nH]1)F
Rotational constants A, B, C (GHz): 1.94859, 1.84334, 0.95288
Dipole moment mu (Debye): 7.5417
Isotropic polarizability alpha (Bohr^3): 67.21
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1134.1496
Zero-point vibrational energy (Hartree): 0.101105
Internal energy at 0 K (Hartree): -478.042739
Internal energy at 298.15 K (Hartree): -478.035017
Enthalpy at 298.15 K (Hartree): -478.034073
Free energy at 298.15 K (Hartree): -478.075216
Heat capacity at 298.15 K (cal/mol K): 28.493
Atomization energy at 0 K (kcal/mol): -1478.714290847
Atomization energy at 298.15 K (kcal/mol): -1486.31154231
Atomization enthalpy at 298.15 K (kcal/mol): -1494.015470303
Atomization free energy at 298.15 K (kcal/mol): -1382.4813931341