Molecule SMILES: CN1CCC1C(F)(F)F
Rotational constants A, B, C (GHz): 2.55065, 1.32152, 1.0696
Dipole moment mu (Debye): 2.5006
Isotropic polarizability alpha (Bohr^3): 61.91
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 1141.7603
Zero-point vibrational energy (Hartree): 0.132197
Internal energy at 0 K (Hartree): -549.496837
Internal energy at 298.15 K (Hartree): -549.488155
Enthalpy at 298.15 K (Hartree): -549.487211
Free energy at 298.15 K (Hartree): -549.530783
Heat capacity at 298.15 K (cal/mol K): 31.483
Atomization energy at 0 K (kcal/mol): -1581.7882916781
Atomization energy at 298.15 K (kcal/mol): -1591.4487927331
Atomization enthalpy at 298.15 K (kcal/mol): -1600.9317087411
Atomization free energy at 298.15 K (kcal/mol): -1466.6472927771