Molecule SMILES: Cc1c(ccnc1F)N
Rotational constants A, B, C (GHz): 2.33919, 1.80168, 1.02495
Dipole moment mu (Debye): 4.6924
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1092.1665
Zero-point vibrational energy (Hartree): 0.125341
Internal energy at 0 K (Hartree): -442.110394
Internal energy at 298.15 K (Hartree): -442.102432
Enthalpy at 298.15 K (Hartree): -442.101488
Free energy at 298.15 K (Hartree): -442.142591
Heat capacity at 298.15 K (cal/mol K): 30.692
Atomization energy at 0 K (kcal/mol): -1657.501645091
Atomization energy at 298.15 K (kcal/mol): -1666.7260273911
Atomization enthalpy at 298.15 K (kcal/mol): -1675.615947394
Atomization free energy at 298.15 K (kcal/mol): -1547.978106758