Molecule SMILES: Cc1c(ccnc1N)F
Rotational constants A, B, C (GHz): 2.34185, 1.79055, 1.022
Dipole moment mu (Debye): 1.7632
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): -0.0051
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1093.5082
Zero-point vibrational energy (Hartree): 0.125338
Internal energy at 0 K (Hartree): -442.109053
Internal energy at 298.15 K (Hartree): -442.101129
Enthalpy at 298.15 K (Hartree): -442.100185
Free energy at 298.15 K (Hartree): -442.141202
Heat capacity at 298.15 K (cal/mol K): 30.626
Atomization energy at 0 K (kcal/mol): -1656.6601555221
Atomization energy at 298.15 K (kcal/mol): -1665.9083831641
Atomization enthalpy at 298.15 K (kcal/mol): -1674.798303167
Atomization free energy at 298.15 K (kcal/mol): -1547.1064967571