Molecule SMILES: CC1NC1C(F)(F)F
Rotational constants A, B, C (GHz): 3.35902, 1.60869, 1.42809
Dipole moment mu (Debye): 2.956
Isotropic polarizability alpha (Bohr^3): 50.86
HOMO energy (Hartree): -0.2694
LUMO energy (Hartree): 0.0601
HOMO-LUMO gap (Hartree): 0.3295
Electronic spatial extent r2 (Bohr^2): 887.4216
Zero-point vibrational energy (Hartree): 0.103556
Internal energy at 0 K (Hartree): -510.207599
Internal energy at 298.15 K (Hartree): -510.199893
Enthalpy at 298.15 K (Hartree): -510.198949
Free energy at 298.15 K (Hartree): -510.240359
Heat capacity at 298.15 K (cal/mol K): 27.615
Atomization energy at 0 K (kcal/mol): -1304.4795143981
Atomization energy at 298.15 K (kcal/mol): -1312.086178496
Atomization enthalpy at 298.15 K (kcal/mol): -1319.7907339981
Atomization free energy at 298.15 K (kcal/mol): -1211.09237