Molecule SMILES: CNc1ccncc1F
Rotational constants A, B, C (GHz): 2.59243, 1.50556, 0.95916
Dipole moment mu (Debye): 3.9598
Isotropic polarizability alpha (Bohr^3): 76.48
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): -0.0017
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1165.5349
Zero-point vibrational energy (Hartree): 0.125523
Internal energy at 0 K (Hartree): -442.087382
Internal energy at 298.15 K (Hartree): -442.079338
Enthalpy at 298.15 K (Hartree): -442.078394
Free energy at 298.15 K (Hartree): -442.120173
Heat capacity at 298.15 K (cal/mol K): 29.815
Atomization energy at 0 K (kcal/mol): -1643.061407983
Atomization energy at 298.15 K (kcal/mol): -1652.2343345451
Atomization enthalpy at 298.15 K (kcal/mol): -1661.124254548
Atomization free energy at 298.15 K (kcal/mol): -1533.910609996