Molecule SMILES: CCc1cccnc1F
Rotational constants A, B, C (GHz): 2.79081, 1.44368, 1.02515
Dipole moment mu (Debye): 2.9081
Isotropic polarizability alpha (Bohr^3): 77.73
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1154.613
Zero-point vibrational energy (Hartree): 0.137069
Internal energy at 0 K (Hartree): -426.050028
Internal energy at 298.15 K (Hartree): -426.042166
Enthalpy at 298.15 K (Hartree): -426.041221
Free energy at 298.15 K (Hartree): -426.082763
Heat capacity at 298.15 K (cal/mol K): 29.617
Atomization energy at 0 K (kcal/mol): -1768.2256081411
Atomization energy at 298.15 K (kcal/mol): -1778.4019215941
Atomization enthalpy at 298.15 K (kcal/mol): -1787.884210093
Atomization free energy at 298.15 K (kcal/mol): -1652.6622956831