Molecule SMILES: c1c(=O)nc(on1)F
Rotational constants A, B, C (GHz): 4.06839, 2.02185, 1.35063
Dipole moment mu (Debye): 2.0836
Isotropic polarizability alpha (Bohr^3): 47.53
HOMO energy (Hartree): -0.2857
LUMO energy (Hartree): -0.0952
HOMO-LUMO gap (Hartree): 0.1905
Electronic spatial extent r2 (Bohr^2): 770.1361
Zero-point vibrational energy (Hartree): 0.048095
Internal energy at 0 K (Hartree): -474.61317
Internal energy at 298.15 K (Hartree): -474.607336
Enthalpy at 298.15 K (Hartree): -474.606392
Free energy at 298.15 K (Hartree): -474.643671
Heat capacity at 298.15 K (cal/mol K): 20.62
Atomization energy at 0 K (kcal/mol): -977.0133152391
Atomization energy at 298.15 K (kcal/mol): -981.351284956
Atomization enthalpy at 298.15 K (kcal/mol): -986.090860433
Atomization free energy at 298.15 K (kcal/mol): -915.153478019