Molecule SMILES: C1CC1C#CC(F)(F)F
Rotational constants A, B, C (GHz): 4.09552, 0.66966, 0.66523
Dipole moment mu (Debye): 3.6186
Isotropic polarizability alpha (Bohr^3): 64.89
HOMO energy (Hartree): -0.2682
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 1656.7322
Zero-point vibrational energy (Hartree): 0.096521
Internal energy at 0 K (Hartree): -531.009824
Internal energy at 298.15 K (Hartree): -531.00121
Enthalpy at 298.15 K (Hartree): -531.000266
Free energy at 298.15 K (Hartree): -531.046691
Heat capacity at 298.15 K (cal/mol K): 30.032
Atomization energy at 0 K (kcal/mol): -1425.472662233
Atomization energy at 298.15 K (kcal/mol): -1432.5108031771
Atomization enthalpy at 298.15 K (kcal/mol): -1440.21473117
Atomization free energy at 298.15 K (kcal/mol): -1332.529166698