Molecule SMILES: CC1(CN1)C(F)(F)F
Rotational constants A, B, C (GHz): 2.90187, 1.9287, 1.64346
Dipole moment mu (Debye): 3.1179
Isotropic polarizability alpha (Bohr^3): 50.32
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.3329
Electronic spatial extent r2 (Bohr^2): 817.3624
Zero-point vibrational energy (Hartree): 0.103344
Internal energy at 0 K (Hartree): -510.209955
Internal energy at 298.15 K (Hartree): -510.202341
Enthalpy at 298.15 K (Hartree): -510.201397
Free energy at 298.15 K (Hartree): -510.242061
Heat capacity at 298.15 K (cal/mol K): 27.928
Atomization energy at 0 K (kcal/mol): -1305.957925602
Atomization energy at 298.15 K (kcal/mol): -1313.622320528
Atomization enthalpy at 298.15 K (kcal/mol): -1321.3268760301
Atomization free energy at 298.15 K (kcal/mol): -1212.160390318