Molecule SMILES: C1C(CN1)(C(F)(F)F)O
Rotational constants A, B, C (GHz): 2.55809, 1.39035, 1.28559
Dipole moment mu (Debye): 1.3164
Isotropic polarizability alpha (Bohr^3): 53.63
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 1009.6161
Zero-point vibrational energy (Hartree): 0.108673
Internal energy at 0 K (Hartree): -585.422345
Internal energy at 298.15 K (Hartree): -585.413909
Enthalpy at 298.15 K (Hartree): -585.412965
Free energy at 298.15 K (Hartree): -585.456035
Heat capacity at 298.15 K (cal/mol K): 30.867
Atomization energy at 0 K (kcal/mol): -1398.710658401
Atomization energy at 298.15 K (kcal/mol): -1406.747793673
Atomization enthalpy at 298.15 K (kcal/mol): -1415.044717671
Atomization free energy at 298.15 K (kcal/mol): -1296.5239552961