Molecule SMILES: CNc1ccc(nc1)F
Rotational constants A, B, C (GHz): 4.89852, 0.9832, 0.82468
Dipole moment mu (Debye): 4.5182
Isotropic polarizability alpha (Bohr^3): 76.71
HOMO energy (Hartree): -0.2048
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.1814
Electronic spatial extent r2 (Bohr^2): 1316.5452
Zero-point vibrational energy (Hartree): 0.125496
Internal energy at 0 K (Hartree): -442.090162
Internal energy at 298.15 K (Hartree): -442.082308
Enthalpy at 298.15 K (Hartree): -442.081364
Free energy at 298.15 K (Hartree): -442.122651
Heat capacity at 298.15 K (cal/mol K): 29.65
Atomization energy at 0 K (kcal/mol): -1644.805883003
Atomization energy at 298.15 K (kcal/mol): -1654.098036275
Atomization enthalpy at 298.15 K (kcal/mol): -1662.987956278
Atomization free energy at 298.15 K (kcal/mol): -1535.465577298