Molecule SMILES: CCC(C)C(F)(F)F
Rotational constants A, B, C (GHz): 3.08562, 1.40191, 1.20836
Dipole moment mu (Debye): 2.1065
Isotropic polarizability alpha (Bohr^3): 57.01
HOMO energy (Hartree): -0.336
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.4177
Electronic spatial extent r2 (Bohr^2): 1044.9058
Zero-point vibrational energy (Hartree): 0.137359
Internal energy at 0 K (Hartree): -495.392319
Internal energy at 298.15 K (Hartree): -495.383432
Enthalpy at 298.15 K (Hartree): -495.382488
Free energy at 298.15 K (Hartree): -495.426172
Heat capacity at 298.15 K (cal/mol K): 31.754
Atomization energy at 0 K (kcal/mol): -1568.6545283081
Atomization energy at 298.15 K (kcal/mol): -1578.1863900181
Atomization enthalpy at 298.15 K (kcal/mol): -1587.6699335351
Atomization free energy at 298.15 K (kcal/mol): -1456.2049155081