Molecule SMILES: Cc1c(nc(cn1)N)F
Rotational constants A, B, C (GHz): 3.1281, 1.41097, 0.97886
Dipole moment mu (Debye): 2.3824
Isotropic polarizability alpha (Bohr^3): 74.24
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.1844
Electronic spatial extent r2 (Bohr^2): 1136.0653
Zero-point vibrational energy (Hartree): 0.112875
Internal energy at 0 K (Hartree): -458.161477
Internal energy at 298.15 K (Hartree): -458.153445
Enthalpy at 298.15 K (Hartree): -458.152501
Free energy at 298.15 K (Hartree): -458.194204
Heat capacity at 298.15 K (cal/mol K): 30.036
Atomization energy at 0 K (kcal/mol): -1540.952515994
Atomization energy at 298.15 K (kcal/mol): -1549.243792411
Atomization enthalpy at 298.15 K (kcal/mol): -1557.540716409
Atomization free energy at 298.15 K (kcal/mol): -1438.1389313981