Molecule SMILES: C1CC1(C(F)(F)F)N
Rotational constants A, B, C (GHz): 2.90567, 1.9157, 1.65019
Dipole moment mu (Debye): 1.0427
Isotropic polarizability alpha (Bohr^3): 50.18
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): 0.087
HOMO-LUMO gap (Hartree): 0.3469
Electronic spatial extent r2 (Bohr^2): 813.6506
Zero-point vibrational energy (Hartree): 0.103886
Internal energy at 0 K (Hartree): -510.217337
Internal energy at 298.15 K (Hartree): -510.209776
Enthalpy at 298.15 K (Hartree): -510.208832
Free energy at 298.15 K (Hartree): -510.249259
Heat capacity at 298.15 K (cal/mol K): 28.342
Atomization energy at 0 K (kcal/mol): -1310.59019704
Atomization energy at 298.15 K (kcal/mol): -1318.287849943
Atomization enthalpy at 298.15 K (kcal/mol): -1325.9924054451
Atomization free energy at 298.15 K (kcal/mol): -1216.6772001