Molecule SMILES: c1c(cnc(c1N)F)O
Rotational constants A, B, C (GHz): 3.2091, 1.34534, 0.94873
Dipole moment mu (Debye): 4.6527
Isotropic polarizability alpha (Bohr^3): 69.34
HOMO energy (Hartree): -0.2079
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.1911
Electronic spatial extent r2 (Bohr^2): 1123.3183
Zero-point vibrational energy (Hartree): 0.101674
Internal energy at 0 K (Hartree): -478.03129
Internal energy at 298.15 K (Hartree): -478.02371
Enthalpy at 298.15 K (Hartree): -478.022766
Free energy at 298.15 K (Hartree): -478.063026
Heat capacity at 298.15 K (cal/mol K): 29.568
Atomization energy at 0 K (kcal/mol): -1471.529940306
Atomization energy at 298.15 K (kcal/mol): -1479.216298047
Atomization enthalpy at 298.15 K (kcal/mol): -1486.92022604
Atomization free energy at 298.15 K (kcal/mol): -1374.832058424