Molecule SMILES: CCc1c(cccn1)F
Rotational constants A, B, C (GHz): 2.67648, 1.47359, 1.02754
Dipole moment mu (Debye): 1.3458
Isotropic polarizability alpha (Bohr^3): 78.27
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1153.7266
Zero-point vibrational energy (Hartree): 0.136703
Internal energy at 0 K (Hartree): -426.042554
Internal energy at 298.15 K (Hartree): -426.034574
Enthalpy at 298.15 K (Hartree): -426.03363
Free energy at 298.15 K (Hartree): -426.075868
Heat capacity at 298.15 K (cal/mol K): 29.826
Atomization energy at 0 K (kcal/mol): -1763.535605875
Atomization energy at 298.15 K (kcal/mol): -1773.6378732661
Atomization enthalpy at 298.15 K (kcal/mol): -1783.120789274
Atomization free energy at 298.15 K (kcal/mol): -1648.3356211281