Molecule SMILES: CC#CCCC(F)(F)F
Rotational constants A, B, C (GHz): 4.52083, 0.57328, 0.56459
Dipole moment mu (Debye): 2.298
Isotropic polarizability alpha (Bohr^3): 66.54
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0536
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 1917.4173
Zero-point vibrational energy (Hartree): 0.118643
Internal energy at 0 K (Hartree): -532.246955
Internal energy at 298.15 K (Hartree): -532.236988
Enthalpy at 298.15 K (Hartree): -532.236044
Free energy at 298.15 K (Hartree): -532.284859
Heat capacity at 298.15 K (cal/mol K): 33.488
Atomization energy at 0 K (kcal/mol): -1573.931878998
Atomization energy at 298.15 K (kcal/mol): -1581.8981057531
Atomization enthalpy at 298.15 K (kcal/mol): -1590.7880257561
Atomization free energy at 298.15 K (kcal/mol): -1468.2681485241