Molecule SMILES: Cc1cnc(c(n1)F)C
Rotational constants A, B, C (GHz): 3.10744, 1.38537, 0.96966
Dipole moment mu (Debye): 1.0946
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0468
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 1177.1637
Zero-point vibrational energy (Hartree): 0.123467
Internal energy at 0 K (Hartree): -442.104962
Internal energy at 298.15 K (Hartree): -442.096603
Enthalpy at 298.15 K (Hartree): -442.095659
Free energy at 298.15 K (Hartree): -442.138364
Heat capacity at 298.15 K (cal/mol K): 30.179
Atomization energy at 0 K (kcal/mol): -1654.0930162031
Atomization energy at 298.15 K (kcal/mol): -1663.0682774301
Atomization enthalpy at 298.15 K (kcal/mol): -1671.958197433
Atomization free energy at 298.15 K (kcal/mol): -1545.3256262151