Molecule SMILES: Cc1cc(cc(n1)F)N
Rotational constants A, B, C (GHz): 1.89903, 1.77775, 0.92396
Dipole moment mu (Debye): 4.4365
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1199.754
Zero-point vibrational energy (Hartree): 0.124754
Internal energy at 0 K (Hartree): -442.113707
Internal energy at 298.15 K (Hartree): -442.105568
Enthalpy at 298.15 K (Hartree): -442.104624
Free energy at 298.15 K (Hartree): -442.146408
Heat capacity at 298.15 K (cal/mol K): 31.055
Atomization energy at 0 K (kcal/mol): -1659.580582408
Atomization energy at 298.15 K (kcal/mol): -1668.6938956151
Atomization enthalpy at 298.15 K (kcal/mol): -1677.583815618
Atomization free energy at 298.15 K (kcal/mol): -1550.3733086111