Molecule SMILES: OC(C1CN1)C(F)(F)F
Rotational constants A, B, C (GHz): 2.69801, 1.20071, 1.01276
Dipole moment mu (Debye): 0.7771
Isotropic polarizability alpha (Bohr^3): 54.2
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0622
HOMO-LUMO gap (Hartree): 0.3232
Electronic spatial extent r2 (Bohr^2): 1148.7198
Zero-point vibrational energy (Hartree): 0.108376
Internal energy at 0 K (Hartree): -585.417354
Internal energy at 298.15 K (Hartree): -585.408579
Enthalpy at 298.15 K (Hartree): -585.407635
Free energy at 298.15 K (Hartree): -585.451867
Heat capacity at 298.15 K (cal/mol K): 31.273
Atomization energy at 0 K (kcal/mol): -1395.5787609821
Atomization energy at 298.15 K (kcal/mol): -1403.4031707031
Atomization enthalpy at 298.15 K (kcal/mol): -1411.7000947011
Atomization free energy at 298.15 K (kcal/mol): -1293.9084977841