Molecule SMILES: c1cc(nc(c1N)O)F
Rotational constants A, B, C (GHz): 3.20083, 1.36649, 0.9586
Dipole moment mu (Debye): 2.7788
Isotropic polarizability alpha (Bohr^3): 69.16
HOMO energy (Hartree): -0.2009
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.1862
Electronic spatial extent r2 (Bohr^2): 1111.1177
Zero-point vibrational energy (Hartree): 0.102236
Internal energy at 0 K (Hartree): -478.044963
Internal energy at 298.15 K (Hartree): -478.037577
Enthalpy at 298.15 K (Hartree): -478.036633
Free energy at 298.15 K (Hartree): -478.07657
Heat capacity at 298.15 K (cal/mol K): 29.004
Atomization energy at 0 K (kcal/mol): -1480.109870863
Atomization energy at 298.15 K (kcal/mol): -1487.91796535
Atomization enthalpy at 298.15 K (kcal/mol): -1495.6218933431
Atomization free energy at 298.15 K (kcal/mol): -1383.33104032