Molecule SMILES: CNc1ccc(cn1)F
Rotational constants A, B, C (GHz): 5.02661, 0.97496, 0.82232
Dipole moment mu (Debye): 2.7811
Isotropic polarizability alpha (Bohr^3): 77.46
HOMO energy (Hartree): -0.201
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.1804
Electronic spatial extent r2 (Bohr^2): 1319.7644
Zero-point vibrational energy (Hartree): 0.125269
Internal energy at 0 K (Hartree): -442.09097
Internal energy at 298.15 K (Hartree): -442.082994
Enthalpy at 298.15 K (Hartree): -442.08205
Free energy at 298.15 K (Hartree): -442.123704
Heat capacity at 298.15 K (cal/mol K): 29.82
Atomization energy at 0 K (kcal/mol): -1645.312910275
Atomization energy at 298.15 K (kcal/mol): -1654.528507449
Atomization enthalpy at 298.15 K (kcal/mol): -1663.418427452
Atomization free energy at 298.15 K (kcal/mol): -1536.126344275