Molecule SMILES: CC#CC(N)C(F)(F)F
Rotational constants A, B, C (GHz): 2.76043, 0.97257, 0.84175
Dipole moment mu (Debye): 1.263
Isotropic polarizability alpha (Bohr^3): 62.53
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.2927
Electronic spatial extent r2 (Bohr^2): 1372.1928
Zero-point vibrational energy (Hartree): 0.107447
Internal energy at 0 K (Hartree): -548.287234
Internal energy at 298.15 K (Hartree): -548.277377
Enthalpy at 298.15 K (Hartree): -548.276433
Free energy at 298.15 K (Hartree): -548.32425
Heat capacity at 298.15 K (cal/mol K): 33.627
Atomization energy at 0 K (kcal/mol): -1450.6031426651
Atomization energy at 298.15 K (kcal/mol): -1457.7492151571
Atomization enthalpy at 298.15 K (kcal/mol): -1466.0461391551
Atomization free energy at 298.15 K (kcal/mol): -1350.7595581661