Molecule SMILES: c1c(=O)nc(oc1O)F
Rotational constants A, B, C (GHz): 2.05794, 1.89476, 0.98649
Dipole moment mu (Debye): 5.7236
Isotropic polarizability alpha (Bohr^3): 55.86
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1041.8884
Zero-point vibrational energy (Hartree): 0.065216
Internal energy at 0 K (Hartree): -533.838969
Internal energy at 298.15 K (Hartree): -533.831978
Enthalpy at 298.15 K (Hartree): -533.831034
Free energy at 298.15 K (Hartree): -533.870764
Heat capacity at 298.15 K (cal/mol K): 25.643
Atomization energy at 0 K (kcal/mol): -1226.7844875631
Atomization energy at 298.15 K (kcal/mol): -1232.1741623641
Atomization enthalpy at 298.15 K (kcal/mol): -1238.0991023421
Atomization free energy at 298.15 K (kcal/mol): -1149.9761309451