Molecule SMILES: Cc1cnc(cc1F)N
Rotational constants A, B, C (GHz): 3.12606, 1.33422, 0.94121
Dipole moment mu (Debye): 1.3382
Isotropic polarizability alpha (Bohr^3): 77.18
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): -0.0077
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1184.5608
Zero-point vibrational energy (Hartree): 0.125023
Internal energy at 0 K (Hartree): -442.109228
Internal energy at 298.15 K (Hartree): -442.101125
Enthalpy at 298.15 K (Hartree): -442.100181
Free energy at 298.15 K (Hartree): -442.141761
Heat capacity at 298.15 K (cal/mol K): 30.841
Atomization energy at 0 K (kcal/mol): -1656.769969597
Atomization energy at 298.15 K (kcal/mol): -1665.9058731281
Atomization enthalpy at 298.15 K (kcal/mol): -1674.795793131
Atomization free energy at 298.15 K (kcal/mol): -1547.457274288