Molecule SMILES: CC(CC#C)C(F)(F)F
Rotational constants A, B, C (GHz): 3.1094, 0.95194, 0.86226
Dipole moment mu (Debye): 1.5177
Isotropic polarizability alpha (Bohr^3): 62.95
HOMO energy (Hartree): -0.272
LUMO energy (Hartree): 0.0447
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 1319.1182
Zero-point vibrational energy (Hartree): 0.118289
Internal energy at 0 K (Hartree): -532.237521
Internal energy at 298.15 K (Hartree): -532.228056
Enthalpy at 298.15 K (Hartree): -532.227112
Free energy at 298.15 K (Hartree): -532.272447
Heat capacity at 298.15 K (cal/mol K): 34.043
Atomization energy at 0 K (kcal/mol): -1568.0119590921
Atomization energy at 298.15 K (kcal/mol): -1576.2931953651
Atomization enthalpy at 298.15 K (kcal/mol): -1585.1831153681
Atomization free energy at 298.15 K (kcal/mol): -1460.4795068161