Molecule SMILES: c1c(ocn1)C(F)(F)F
Rotational constants A, B, C (GHz): 3.60492, 1.22808, 1.0903
Dipole moment mu (Debye): 0.9282
Isotropic polarizability alpha (Bohr^3): 49.1
HOMO energy (Hartree): -0.2757
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1021.2975
Zero-point vibrational energy (Hartree): 0.063631
Internal energy at 0 K (Hartree): -583.074996
Internal energy at 298.15 K (Hartree): -583.068052
Enthalpy at 298.15 K (Hartree): -583.067108
Free energy at 298.15 K (Hartree): -583.107592
Heat capacity at 298.15 K (cal/mol K): 24.508
Atomization energy at 0 K (kcal/mol): -1181.4312745881
Atomization energy at 298.15 K (kcal/mol): -1186.850442312
Atomization enthalpy at 298.15 K (kcal/mol): -1192.77538229
Atomization free energy at 298.15 K (kcal/mol): -1105.300000181