Molecule SMILES: Cc1ccc(c(n1)N)F
Rotational constants A, B, C (GHz): 3.11658, 1.35843, 0.95225
Dipole moment mu (Debye): 0.8533
Isotropic polarizability alpha (Bohr^3): 77.19
HOMO energy (Hartree): -0.2092
LUMO energy (Hartree): -0.0126
HOMO-LUMO gap (Hartree): 0.1966
Electronic spatial extent r2 (Bohr^2): 1173.8768
Zero-point vibrational energy (Hartree): 0.124737
Internal energy at 0 K (Hartree): -442.107682
Internal energy at 298.15 K (Hartree): -442.099537
Enthalpy at 298.15 K (Hartree): -442.098593
Free energy at 298.15 K (Hartree): -442.140416
Heat capacity at 298.15 K (cal/mol K): 31.03
Atomization energy at 0 K (kcal/mol): -1655.7998406831
Atomization energy at 298.15 K (kcal/mol): -1664.9093888361
Atomization enthalpy at 298.15 K (kcal/mol): -1673.799308839
Atomization free energy at 298.15 K (kcal/mol): -1546.6132746831