Molecule SMILES: Cc1c(cnnc1F)O
Rotational constants A, B, C (GHz): 2.34778, 1.83262, 1.03591
Dipole moment mu (Debye): 5.5072
Isotropic polarizability alpha (Bohr^3): 66.72
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0453
HOMO-LUMO gap (Hartree): 0.1958
Electronic spatial extent r2 (Bohr^2): 1048.6432
Zero-point vibrational energy (Hartree): 0.100229
Internal energy at 0 K (Hartree): -477.998964
Internal energy at 298.15 K (Hartree): -477.991196
Enthalpy at 298.15 K (Hartree): -477.990252
Free energy at 298.15 K (Hartree): -478.031478
Heat capacity at 298.15 K (cal/mol K): 28.656
Atomization energy at 0 K (kcal/mol): -1451.245084372
Atomization energy at 298.15 K (kcal/mol): -1458.813470421
Atomization enthalpy at 298.15 K (kcal/mol): -1466.517398414
Atomization free energy at 298.15 K (kcal/mol): -1355.0354044921