Molecule SMILES: c1cn[nH]c1C(F)(F)F
Rotational constants A, B, C (GHz): 3.56269, 1.20812, 1.07019
Dipole moment mu (Debye): 0.1743
Isotropic polarizability alpha (Bohr^3): 52.88
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1048.8476
Zero-point vibrational energy (Hartree): 0.076271
Internal energy at 0 K (Hartree): -563.191956
Internal energy at 298.15 K (Hartree): -563.184803
Enthalpy at 298.15 K (Hartree): -563.183859
Free energy at 298.15 K (Hartree): -563.225053
Heat capacity at 298.15 K (cal/mol K): 25.733
Atomization energy at 0 K (kcal/mol): -1242.553788733
Atomization energy at 298.15 K (kcal/mol): -1248.7303598201
Atomization enthalpy at 298.15 K (kcal/mol): -1255.248295803
Atomization free energy at 298.15 K (kcal/mol): -1159.999332202