Molecule SMILES: Cc1cc(cnc1N)F
Rotational constants A, B, C (GHz): 3.06334, 1.32629, 0.93175
Dipole moment mu (Debye): 2.8111
Isotropic polarizability alpha (Bohr^3): 76.41
HOMO energy (Hartree): -0.2085
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.1906
Electronic spatial extent r2 (Bohr^2): 1179.4291
Zero-point vibrational energy (Hartree): 0.125116
Internal energy at 0 K (Hartree): -442.103366
Internal energy at 298.15 K (Hartree): -442.095457
Enthalpy at 298.15 K (Hartree): -442.094513
Free energy at 298.15 K (Hartree): -442.135521
Heat capacity at 298.15 K (cal/mol K): 30.658
Atomization energy at 0 K (kcal/mol): -1653.0915118391
Atomization energy at 298.15 K (kcal/mol): -1662.3491521161
Atomization enthalpy at 298.15 K (kcal/mol): -1671.2390721191
Atomization free energy at 298.15 K (kcal/mol): -1543.5416181281