Molecule SMILES: c1c(ncnc1F)N
Rotational constants A, B, C (GHz): 4.22339, 1.84228, 1.28328
Dipole moment mu (Debye): 3.9676
Isotropic polarizability alpha (Bohr^3): 59.19
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 844.371
Zero-point vibrational energy (Hartree): 0.086018
Internal energy at 0 K (Hartree): -418.87764
Internal energy at 298.15 K (Hartree): -418.871377
Enthalpy at 298.15 K (Hartree): -418.870433
Free energy at 298.15 K (Hartree): -418.907952
Heat capacity at 298.15 K (cal/mol K): 23.827
Atomization energy at 0 K (kcal/mol): -1267.032914823
Atomization energy at 298.15 K (kcal/mol): -1273.76796892
Atomization enthalpy at 298.15 K (kcal/mol): -1280.286532412
Atomization free energy at 298.15 K (kcal/mol): -1185.201976169