Molecule SMILES: OC(C#N)C(F)(F)F
Rotational constants A, B, C (GHz): 3.06645, 1.76273, 1.42296
Dipole moment mu (Debye): 2.0789
Isotropic polarizability alpha (Bohr^3): 40.76
HOMO energy (Hartree): -0.3327
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.3222
Electronic spatial extent r2 (Bohr^2): 817.7646
Zero-point vibrational energy (Hartree): 0.055896
Internal energy at 0 K (Hartree): -544.965185
Internal energy at 298.15 K (Hartree): -544.957689
Enthalpy at 298.15 K (Hartree): -544.956745
Free energy at 298.15 K (Hartree): -544.99759
Heat capacity at 298.15 K (cal/mol K): 25.742
Atomization energy at 0 K (kcal/mol): -1016.3719347371
Atomization energy at 298.15 K (kcal/mol): -1020.55553724
Atomization enthalpy at 298.15 K (kcal/mol): -1025.888108722
Atomization free energy at 298.15 K (kcal/mol): -949.247924516