Molecule SMILES: C(C#N)C(F)(F)F
Rotational constants A, B, C (GHz): 5.22568, 1.78066, 1.75149
Dipole moment mu (Debye): 3.1808
Isotropic polarizability alpha (Bohr^3): 36.99
HOMO energy (Hartree): -0.3469
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.3547
Electronic spatial extent r2 (Bohr^2): 683.7411
Zero-point vibrational energy (Hartree): 0.05143
Internal energy at 0 K (Hartree): -469.758395
Internal energy at 298.15 K (Hartree): -469.752045
Enthalpy at 298.15 K (Hartree): -469.751101
Free energy at 298.15 K (Hartree): -469.789339
Heat capacity at 298.15 K (cal/mol K): 21.47
Atomization energy at 0 K (kcal/mol): -927.133252338
Atomization energy at 298.15 K (kcal/mol): -931.147427411
Atomization enthalpy at 298.15 K (kcal/mol): -935.887630397
Atomization free energy at 298.15 K (kcal/mol): -868.475593545