Molecule SMILES: CCC1(CN1)C(F)(F)F
Rotational constants A, B, C (GHz): 2.02963, 1.60734, 1.21247
Dipole moment mu (Debye): 3.0711
Isotropic polarizability alpha (Bohr^3): 60.96
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): 0.0634
HOMO-LUMO gap (Hartree): 0.3266
Electronic spatial extent r2 (Bohr^2): 1077.6246
Zero-point vibrational energy (Hartree): 0.131948
Internal energy at 0 K (Hartree): -549.497417
Internal energy at 298.15 K (Hartree): -549.488515
Enthalpy at 298.15 K (Hartree): -549.487571
Free energy at 298.15 K (Hartree): -549.531519
Heat capacity at 298.15 K (cal/mol K): 32.755
Atomization energy at 0 K (kcal/mol): -1582.1522468981
Atomization energy at 298.15 K (kcal/mol): -1591.6746959731
Atomization enthalpy at 298.15 K (kcal/mol): -1601.1576119811
Atomization free energy at 298.15 K (kcal/mol): -1467.1091394011