Molecule SMILES: Cc1c(cn[nH]c1=O)F
Rotational constants A, B, C (GHz): 2.30855, 1.84839, 1.03298
Dipole moment mu (Debye): 1.8373
Isotropic polarizability alpha (Bohr^3): 68.07
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0603
HOMO-LUMO gap (Hartree): 0.1825
Electronic spatial extent r2 (Bohr^2): 1050.1275
Zero-point vibrational energy (Hartree): 0.101309
Internal energy at 0 K (Hartree): -478.018381
Internal energy at 298.15 K (Hartree): -478.010711
Enthalpy at 298.15 K (Hartree): -478.009766
Free energy at 298.15 K (Hartree): -478.050842
Heat capacity at 298.15 K (cal/mol K): 28.137
Atomization energy at 0 K (kcal/mol): -1463.429426625
Atomization energy at 298.15 K (kcal/mol): -1471.0593085561
Atomization enthalpy at 298.15 K (kcal/mol): -1478.7626090401
Atomization free energy at 298.15 K (kcal/mol): -1367.186488768