Molecule SMILES: OC1CNC1C(F)(F)F
Rotational constants A, B, C (GHz): 2.61299, 1.39012, 1.14325
Dipole moment mu (Debye): 2.7819
Isotropic polarizability alpha (Bohr^3): 53.91
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0587
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 1052.5989
Zero-point vibrational energy (Hartree): 0.10947
Internal energy at 0 K (Hartree): -585.422948
Internal energy at 298.15 K (Hartree): -585.414695
Enthalpy at 298.15 K (Hartree): -585.413751
Free energy at 298.15 K (Hartree): -585.456605
Heat capacity at 298.15 K (cal/mol K): 30.181
Atomization energy at 0 K (kcal/mol): -1399.0890463281
Atomization energy at 298.15 K (kcal/mol): -1407.2410157471
Atomization enthalpy at 298.15 K (kcal/mol): -1415.5379397451
Atomization free energy at 298.15 K (kcal/mol): -1296.881635426