Molecule SMILES: Cc1ccc(nc1N)F
Rotational constants A, B, C (GHz): 3.11681, 1.35101, 0.94869
Dipole moment mu (Debye): 3.3586
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.2114
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.2022
Electronic spatial extent r2 (Bohr^2): 1166.8083
Zero-point vibrational energy (Hartree): 0.125233
Internal energy at 0 K (Hartree): -442.115514
Internal energy at 298.15 K (Hartree): -442.107632
Enthalpy at 298.15 K (Hartree): -442.106688
Free energy at 298.15 K (Hartree): -442.147632
Heat capacity at 298.15 K (cal/mol K): 30.629
Atomization energy at 0 K (kcal/mol): -1660.7144911711
Atomization energy at 298.15 K (kcal/mol): -1669.9890741911
Atomization enthalpy at 298.15 K (kcal/mol): -1678.8789941941
Atomization free energy at 298.15 K (kcal/mol): -1551.1413796271