Molecule SMILES: Cc1cc(nc(n1)F)N
Rotational constants A, B, C (GHz): 1.98842, 1.82533, 0.95761
Dipole moment mu (Debye): 4.7429
Isotropic polarizability alpha (Bohr^3): 71.89
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1152.4431
Zero-point vibrational energy (Hartree): 0.113303
Internal energy at 0 K (Hartree): -458.17902
Internal energy at 298.15 K (Hartree): -458.171018
Enthalpy at 298.15 K (Hartree): -458.170074
Free energy at 298.15 K (Hartree): -458.211677
Heat capacity at 298.15 K (cal/mol K): 29.893
Atomization energy at 0 K (kcal/mol): -1551.960906381
Atomization energy at 298.15 K (kcal/mol): -1560.2710080681
Atomization enthalpy at 298.15 K (kcal/mol): -1568.5679320661
Atomization free energy at 298.15 K (kcal/mol): -1449.1033961551