Molecule SMILES: CC(C#N)C(F)(F)F
Rotational constants A, B, C (GHz): 2.96046, 1.7524, 1.39845
Dipole moment mu (Debye): 3.495
Isotropic polarizability alpha (Bohr^3): 47.56
HOMO energy (Hartree): -0.3407
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.3552
Electronic spatial extent r2 (Bohr^2): 860.2876
Zero-point vibrational energy (Hartree): 0.079501
Internal energy at 0 K (Hartree): -509.049881
Internal energy at 298.15 K (Hartree): -509.04207
Enthalpy at 298.15 K (Hartree): -509.041126
Free energy at 298.15 K (Hartree): -509.082585
Heat capacity at 298.15 K (cal/mol K): 27.092
Atomization energy at 0 K (kcal/mol): -1205.8526698501
Atomization energy at 298.15 K (kcal/mol): -1211.6163400151
Atomization enthalpy at 298.15 K (kcal/mol): -1218.1349035071
Atomization free energy at 298.15 K (kcal/mol): -1125.80134672