Molecule SMILES: CCCC(C)C(F)(F)F
Rotational constants A, B, C (GHz): 2.791, 0.85934, 0.76811
Dipole moment mu (Debye): 2.1719
Isotropic polarizability alpha (Bohr^3): 68.18
HOMO energy (Hartree): -0.3266
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.4088
Electronic spatial extent r2 (Bohr^2): 1542.7008
Zero-point vibrational energy (Hartree): 0.165678
Internal energy at 0 K (Hartree): -534.680873
Internal energy at 298.15 K (Hartree): -534.670593
Enthalpy at 298.15 K (Hartree): -534.669649
Free energy at 298.15 K (Hartree): -534.717001
Heat capacity at 298.15 K (cal/mol K): 36.659
Atomization energy at 0 K (kcal/mol): -1845.5340894321
Atomization energy at 298.15 K (kcal/mol): -1856.8581168461
Atomization enthalpy at 298.15 K (kcal/mol): -1868.1200208691
Atomization free energy at 298.15 K (kcal/mol): -1712.0139794301