Molecule SMILES: Cc1c(c(=O)[nH]cn1)F
Rotational constants A, B, C (GHz): 2.38307, 1.84911, 1.04794
Dipole moment mu (Debye): 3.2957
Isotropic polarizability alpha (Bohr^3): 68.44
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0433
HOMO-LUMO gap (Hartree): 0.1955
Electronic spatial extent r2 (Bohr^2): 1050.591
Zero-point vibrational energy (Hartree): 0.101449
Internal energy at 0 K (Hartree): -478.041888
Internal energy at 298.15 K (Hartree): -478.034226
Enthalpy at 298.15 K (Hartree): -478.033282
Free energy at 298.15 K (Hartree): -478.074337
Heat capacity at 298.15 K (cal/mol K): 28.095
Atomization energy at 0 K (kcal/mol): -1478.180280688
Atomization energy at 298.15 K (kcal/mol): -1485.815182691
Atomization enthalpy at 298.15 K (kcal/mol): -1493.519110684
Atomization free energy at 298.15 K (kcal/mol): -1381.9298127231