Molecule SMILES: Cc1cc(=O)[nH]nc1F
Rotational constants A, B, C (GHz): 3.11992, 1.38338, 0.9641
Dipole moment mu (Debye): 2.6999
Isotropic polarizability alpha (Bohr^3): 67.99
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0658
HOMO-LUMO gap (Hartree): 0.1738
Electronic spatial extent r2 (Bohr^2): 1118.1489
Zero-point vibrational energy (Hartree): 0.101188
Internal energy at 0 K (Hartree): -478.018487
Internal energy at 298.15 K (Hartree): -478.010902
Enthalpy at 298.15 K (Hartree): -478.009958
Free energy at 298.15 K (Hartree): -478.050715
Heat capacity at 298.15 K (cal/mol K): 28.272
Atomization energy at 0 K (kcal/mol): -1463.495942579
Atomization energy at 298.15 K (kcal/mol): -1471.179162775
Atomization enthalpy at 298.15 K (kcal/mol): -1478.883090768
Atomization free energy at 298.15 K (kcal/mol): -1367.1067951251