Molecule SMILES: c1cncc(c1N)F
Rotational constants A, B, C (GHz): 3.40014, 2.25063, 1.35548
Dipole moment mu (Debye): 3.5215
Isotropic polarizability alpha (Bohr^3): 63.64
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 823.2514
Zero-point vibrational energy (Hartree): 0.097566
Internal energy at 0 K (Hartree): -402.805093
Internal energy at 298.15 K (Hartree): -402.798712
Enthalpy at 298.15 K (Hartree): -402.797768
Free energy at 298.15 K (Hartree): -402.83537
Heat capacity at 298.15 K (cal/mol K): 24.869
Atomization energy at 0 K (kcal/mol): -1370.113190744
Atomization energy at 298.15 K (kcal/mol): -1377.6633790321
Atomization enthalpy at 298.15 K (kcal/mol): -1384.774938529
Atomization free energy at 298.15 K (kcal/mol): -1281.882915308