Molecule SMILES: CCc1c(cncn1)F
Rotational constants A, B, C (GHz): 2.72545, 1.47799, 1.0371
Dipole moment mu (Debye): 1.4917
Isotropic polarizability alpha (Bohr^3): 73.43
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0451
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 1127.0638
Zero-point vibrational energy (Hartree): 0.125086
Internal energy at 0 K (Hartree): -442.091684
Internal energy at 298.15 K (Hartree): -442.083792
Enthalpy at 298.15 K (Hartree): -442.082848
Free energy at 298.15 K (Hartree): -442.125187
Heat capacity at 298.15 K (cal/mol K): 28.794
Atomization energy at 0 K (kcal/mol): -1645.760951701
Atomization energy at 298.15 K (kcal/mol): -1655.0292596311
Atomization enthalpy at 298.15 K (kcal/mol): -1663.919179634
Atomization free energy at 298.15 K (kcal/mol): -1537.056940122