Molecule SMILES: Cc1c(cnnc1N)F
Rotational constants A, B, C (GHz): 2.34454, 1.81574, 1.03071
Dipole moment mu (Debye): 4.0529
Isotropic polarizability alpha (Bohr^3): 71.79
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): -0.0354
HOMO-LUMO gap (Hartree): 0.1936
Electronic spatial extent r2 (Bohr^2): 1070.4717
Zero-point vibrational energy (Hartree): 0.11285
Internal energy at 0 K (Hartree): -458.123321
Internal energy at 298.15 K (Hartree): -458.115441
Enthalpy at 298.15 K (Hartree): -458.114497
Free energy at 298.15 K (Hartree): -458.155515
Heat capacity at 298.15 K (cal/mol K): 29.924
Atomization energy at 0 K (kcal/mol): -1517.00928259
Atomization energy at 298.15 K (kcal/mol): -1525.395940375
Atomization enthalpy at 298.15 K (kcal/mol): -1533.692864373
Atomization free energy at 298.15 K (kcal/mol): -1413.861235697