Molecule SMILES: Cc1[nH]c(=O)c(cn1)F
Rotational constants A, B, C (GHz): 3.18805, 1.37345, 0.96569
Dipole moment mu (Debye): 3.9547
Isotropic polarizability alpha (Bohr^3): 68.58
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.046
HOMO-LUMO gap (Hartree): 0.1931
Electronic spatial extent r2 (Bohr^2): 1125.3526
Zero-point vibrational energy (Hartree): 0.101376
Internal energy at 0 K (Hartree): -478.043076
Internal energy at 298.15 K (Hartree): -478.035428
Enthalpy at 298.15 K (Hartree): -478.034484
Free energy at 298.15 K (Hartree): -478.075528
Heat capacity at 298.15 K (cal/mol K): 28.102
Atomization energy at 0 K (kcal/mol): -1478.92576138
Atomization energy at 298.15 K (kcal/mol): -1486.5694485091
Atomization enthalpy at 298.15 K (kcal/mol): -1494.2733765021
Atomization free energy at 298.15 K (kcal/mol): -1382.6771759421