Molecule SMILES: C(#CC(F)(F)F)C(=O)N
Rotational constants A, B, C (GHz): 3.79353, 0.69279, 0.65313
Dipole moment mu (Debye): 3.8484
Isotropic polarizability alpha (Bohr^3): 54
HOMO energy (Hartree): -0.281
LUMO energy (Hartree): -0.0547
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1581.9275
Zero-point vibrational energy (Hartree): 0.060683
Internal energy at 0 K (Hartree): -583.040255
Internal energy at 298.15 K (Hartree): -583.031243
Enthalpy at 298.15 K (Hartree): -583.030299
Free energy at 298.15 K (Hartree): -583.079143
Heat capacity at 298.15 K (cal/mol K): 29.911
Atomization energy at 0 K (kcal/mol): -1159.6309844191
Atomization energy at 298.15 K (kcal/mol): -1163.7524635311
Atomization enthalpy at 298.15 K (kcal/mol): -1169.6774035091
Atomization free energy at 298.15 K (kcal/mol): -1087.4479966401