Molecule SMILES: Cc1c(cnnc1F)O
Rotational constants A, B, C (GHz): 2.34779, 1.83281, 1.03597
Dipole moment mu (Debye): 5.507
Isotropic polarizability alpha (Bohr^3): 66.71
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.1958
Electronic spatial extent r2 (Bohr^2): 1048.5928
Zero-point vibrational energy (Hartree): 0.100252
Internal energy at 0 K (Hartree): -477.998947
Internal energy at 298.15 K (Hartree): -477.991194
Enthalpy at 298.15 K (Hartree): -477.99025
Free energy at 298.15 K (Hartree): -478.031396
Heat capacity at 298.15 K (cal/mol K): 28.651
Atomization energy at 0 K (kcal/mol): -1451.234416719
Atomization energy at 298.15 K (kcal/mol): -1458.812215403
Atomization enthalpy at 298.15 K (kcal/mol): -1466.516143396
Atomization free energy at 298.15 K (kcal/mol): -1354.983948754