Molecule SMILES: Cc1c(cnc(n1)F)N
Rotational constants A, B, C (GHz): 3.12217, 1.38775, 0.96748
Dipole moment mu (Debye): 5.0728
Isotropic polarizability alpha (Bohr^3): 71.56
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.1855
Electronic spatial extent r2 (Bohr^2): 1131.8536
Zero-point vibrational energy (Hartree): 0.113244
Internal energy at 0 K (Hartree): -458.160173
Internal energy at 298.15 K (Hartree): -458.152324
Enthalpy at 298.15 K (Hartree): -458.15138
Free energy at 298.15 K (Hartree): -458.192435
Heat capacity at 298.15 K (cal/mol K): 29.656
Atomization energy at 0 K (kcal/mol): -1540.134244258
Atomization energy at 298.15 K (kcal/mol): -1548.5403548221
Atomization enthalpy at 298.15 K (kcal/mol): -1556.8372788201
Atomization free energy at 298.15 K (kcal/mol): -1437.028867977