Molecule SMILES: Cc1c(cnnc1N)F
Rotational constants A, B, C (GHz): 2.34429, 1.81568, 1.03064
Dipole moment mu (Debye): 4.0541
Isotropic polarizability alpha (Bohr^3): 71.79
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): -0.0354
HOMO-LUMO gap (Hartree): 0.1936
Electronic spatial extent r2 (Bohr^2): 1070.5428
Zero-point vibrational energy (Hartree): 0.112833
Internal energy at 0 K (Hartree): -458.123328
Internal energy at 298.15 K (Hartree): -458.115444
Enthalpy at 298.15 K (Hartree): -458.1145
Free energy at 298.15 K (Hartree): -458.155532
Heat capacity at 298.15 K (cal/mol K): 29.926
Atomization energy at 0 K (kcal/mol): -1517.013675153
Atomization energy at 298.15 K (kcal/mol): -1525.3978229021
Atomization enthalpy at 298.15 K (kcal/mol): -1533.6947469
Atomization free energy at 298.15 K (kcal/mol): -1413.87190335