Molecule SMILES: Cc1c(ccc(n1)F)N
Rotational constants A, B, C (GHz): 3.05648, 1.35333, 0.94442
Dipole moment mu (Debye): 4.0774
Isotropic polarizability alpha (Bohr^3): 76.33
HOMO energy (Hartree): -0.2085
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.1891
Electronic spatial extent r2 (Bohr^2): 1168.405
Zero-point vibrational energy (Hartree): 0.124813
Internal energy at 0 K (Hartree): -442.105813
Internal energy at 298.15 K (Hartree): -442.097826
Enthalpy at 298.15 K (Hartree): -442.096881
Free energy at 298.15 K (Hartree): -442.13807
Heat capacity at 298.15 K (cal/mol K): 30.813
Atomization energy at 0 K (kcal/mol): -1654.627026362
Atomization energy at 298.15 K (kcal/mol): -1663.8357209371
Atomization enthalpy at 298.15 K (kcal/mol): -1672.725013431
Atomization free energy at 298.15 K (kcal/mol): -1545.1411385691