Molecule SMILES: CC1CN1CC(F)(F)F
Rotational constants A, B, C (GHz): 3.30513, 0.92504, 0.87424
Dipole moment mu (Debye): 2.9763
Isotropic polarizability alpha (Bohr^3): 62.08
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3207
Electronic spatial extent r2 (Bohr^2): 1346.7958
Zero-point vibrational energy (Hartree): 0.131305
Internal energy at 0 K (Hartree): -549.488452
Internal energy at 298.15 K (Hartree): -549.479451
Enthalpy at 298.15 K (Hartree): -549.478507
Free energy at 298.15 K (Hartree): -549.523245
Heat capacity at 298.15 K (cal/mol K): 32.425
Atomization energy at 0 K (kcal/mol): -1576.5266287131
Atomization energy at 298.15 K (kcal/mol): -1585.9869543971
Atomization enthalpy at 298.15 K (kcal/mol): -1595.4698704051
Atomization free energy at 298.15 K (kcal/mol): -1461.917129935