Molecule SMILES: c1c(cnc(n1)C#N)F
Rotational constants A, B, C (GHz): 6.0424, 1.02493, 0.87629
Dipole moment mu (Debye): 5.0032
Isotropic polarizability alpha (Bohr^3): 66.85
HOMO energy (Hartree): -0.2881
LUMO energy (Hartree): -0.0804
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1155.1585
Zero-point vibrational energy (Hartree): 0.067029
Internal energy at 0 K (Hartree): -455.743598
Internal energy at 298.15 K (Hartree): -455.736961
Enthalpy at 298.15 K (Hartree): -455.736017
Free energy at 298.15 K (Hartree): -455.775035
Heat capacity at 298.15 K (cal/mol K): 24.179
Atomization energy at 0 K (kcal/mol): -1279.414922411
Atomization energy at 298.15 K (kcal/mol): -1285.027362907
Atomization enthalpy at 298.15 K (kcal/mol): -1290.952302885
Atomization free energy at 298.15 K (kcal/mol): -1202.533774749