Molecule SMILES: c1c(c(cnc1N)O)F
Rotational constants A, B, C (GHz): 3.19848, 1.34848, 0.94939
Dipole moment mu (Debye): 2.2793
Isotropic polarizability alpha (Bohr^3): 69.37
HOMO energy (Hartree): -0.2025
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.1878
Electronic spatial extent r2 (Bohr^2): 1128.4808
Zero-point vibrational energy (Hartree): 0.101793
Internal energy at 0 K (Hartree): -478.031174
Internal energy at 298.15 K (Hartree): -478.023621
Enthalpy at 298.15 K (Hartree): -478.022677
Free energy at 298.15 K (Hartree): -478.062897
Heat capacity at 298.15 K (cal/mol K): 29.463
Atomization energy at 0 K (kcal/mol): -1471.4571492621
Atomization energy at 298.15 K (kcal/mol): -1479.160449746
Atomization enthalpy at 298.15 K (kcal/mol): -1486.864377739
Atomization free energy at 298.15 K (kcal/mol): -1374.751109763