Molecule SMILES: Cc1c(nc(cn1)F)C
Rotational constants A, B, C (GHz): 3.0467, 1.37476, 0.95852
Dipole moment mu (Debye): 2.0737
Isotropic polarizability alpha (Bohr^3): 75.14
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0464
HOMO-LUMO gap (Hartree): 0.206
Electronic spatial extent r2 (Bohr^2): 1167.3612
Zero-point vibrational energy (Hartree): 0.123594
Internal energy at 0 K (Hartree): -442.101986
Internal energy at 298.15 K (Hartree): -442.093853
Enthalpy at 298.15 K (Hartree): -442.092909
Free energy at 298.15 K (Hartree): -442.134778
Heat capacity at 298.15 K (cal/mol K): 30.071
Atomization energy at 0 K (kcal/mol): -1652.225549419
Atomization energy at 298.15 K (kcal/mol): -1661.3426276801
Atomization enthalpy at 298.15 K (kcal/mol): -1670.232547683
Atomization free energy at 298.15 K (kcal/mol): -1543.075378941