Molecule SMILES: Cc1ccnc(c1F)N
Rotational constants A, B, C (GHz): 2.35066, 1.81737, 1.03222
Dipole moment mu (Debye): 1.3688
Isotropic polarizability alpha (Bohr^3): 76.51
HOMO energy (Hartree): -0.2107
LUMO energy (Hartree): -0.0107
HOMO-LUMO gap (Hartree): 0.2
Electronic spatial extent r2 (Bohr^2): 1098.776
Zero-point vibrational energy (Hartree): 0.124925
Internal energy at 0 K (Hartree): -442.10692
Internal energy at 298.15 K (Hartree): -442.098704
Enthalpy at 298.15 K (Hartree): -442.09776
Free energy at 298.15 K (Hartree): -442.139999
Heat capacity at 298.15 K (cal/mol K): 30.906
Atomization energy at 0 K (kcal/mol): -1655.321678825
Atomization energy at 298.15 K (kcal/mol): -1664.3866738391
Atomization enthalpy at 298.15 K (kcal/mol): -1673.276593842
Atomization free energy at 298.15 K (kcal/mol): -1546.3516034301