Molecule SMILES: CN1CC1CC(F)(F)F
Rotational constants A, B, C (GHz): 3.02987, 1.03097, 0.93414
Dipole moment mu (Debye): 2.2908
Isotropic polarizability alpha (Bohr^3): 61.86
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.3174
Electronic spatial extent r2 (Bohr^2): 1263.3613
Zero-point vibrational energy (Hartree): 0.13153
Internal energy at 0 K (Hartree): -549.488072
Internal energy at 298.15 K (Hartree): -549.479167
Enthalpy at 298.15 K (Hartree): -549.478223
Free energy at 298.15 K (Hartree): -549.52258
Heat capacity at 298.15 K (cal/mol K): 32.323
Atomization energy at 0 K (kcal/mol): -1576.288175293
Atomization energy at 298.15 K (kcal/mol): -1585.808741841
Atomization enthalpy at 298.15 K (kcal/mol): -1595.2916578491
Atomization free energy at 298.15 K (kcal/mol): -1461.49983645