Molecule SMILES: Cc1cnc(nc1F)C
Rotational constants A, B, C (GHz): 3.13942, 1.37787, 0.96903
Dipole moment mu (Debye): 1.6864
Isotropic polarizability alpha (Bohr^3): 74.93
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1176.6619
Zero-point vibrational energy (Hartree): 0.123701
Internal energy at 0 K (Hartree): -442.112859
Internal energy at 298.15 K (Hartree): -442.104421
Enthalpy at 298.15 K (Hartree): -442.103477
Free energy at 298.15 K (Hartree): -442.146779
Heat capacity at 298.15 K (cal/mol K): 30.054
Atomization energy at 0 K (kcal/mol): -1659.0484547761
Atomization energy at 298.15 K (kcal/mol): -1667.9741427921
Atomization enthalpy at 298.15 K (kcal/mol): -1676.864062795
Atomization free energy at 298.15 K (kcal/mol): -1550.60611445