Molecule SMILES: c1c([nH]cn1)C(F)(F)F
Rotational constants A, B, C (GHz): 3.56158, 1.20521, 1.06787
Dipole moment mu (Debye): 2.6827
Isotropic polarizability alpha (Bohr^3): 52.87
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0023
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 1049.2625
Zero-point vibrational energy (Hartree): 0.076136
Internal energy at 0 K (Hartree): -563.209972
Internal energy at 298.15 K (Hartree): -563.20273
Enthalpy at 298.15 K (Hartree): -563.201786
Free energy at 298.15 K (Hartree): -563.243902
Heat capacity at 298.15 K (cal/mol K): 25.839
Atomization energy at 0 K (kcal/mol): -1253.858990877
Atomization energy at 298.15 K (kcal/mol): -1259.979713663
Atomization enthalpy at 298.15 K (kcal/mol): -1266.497649646
Atomization free energy at 298.15 K (kcal/mol): -1171.8272493431