Molecule SMILES: c1c(c(cnc1O)F)N
Rotational constants A, B, C (GHz): 3.2252, 1.34439, 0.94943
Dipole moment mu (Debye): 2.2747
Isotropic polarizability alpha (Bohr^3): 68.82
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1120.7113
Zero-point vibrational energy (Hartree): 0.102282
Internal energy at 0 K (Hartree): -478.04055
Internal energy at 298.15 K (Hartree): -478.033153
Enthalpy at 298.15 K (Hartree): -478.032209
Free energy at 298.15 K (Hartree): -478.072131
Heat capacity at 298.15 K (cal/mol K): 29.132
Atomization energy at 0 K (kcal/mol): -1477.340673646
Atomization energy at 298.15 K (kcal/mol): -1485.141865534
Atomization enthalpy at 298.15 K (kcal/mol): -1492.8457935271
Atomization free energy at 298.15 K (kcal/mol): -1380.545527869