Molecule SMILES: c1c(cnc(n1)F)C#N
Rotational constants A, B, C (GHz): 6.07209, 1.02196, 0.87474
Dipole moment mu (Debye): 0.8343
Isotropic polarizability alpha (Bohr^3): 66.21
HOMO energy (Hartree): -0.2944
LUMO energy (Hartree): -0.0818
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 1155.2158
Zero-point vibrational energy (Hartree): 0.067678
Internal energy at 0 K (Hartree): -455.762223
Internal energy at 298.15 K (Hartree): -455.755636
Enthalpy at 298.15 K (Hartree): -455.754692
Free energy at 298.15 K (Hartree): -455.793697
Heat capacity at 298.15 K (cal/mol K): 23.814
Atomization energy at 0 K (kcal/mol): -1291.102277536
Atomization energy at 298.15 K (kcal/mol): -1296.746093482
Atomization enthalpy at 298.15 K (kcal/mol): -1302.67103346
Atomization free energy at 298.15 K (kcal/mol): -1214.244347707