Molecule SMILES: Cc1ccnc(c1N)F
Rotational constants A, B, C (GHz): 2.37422, 1.78412, 1.02618
Dipole moment mu (Debye): 3.7314
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.2129
LUMO energy (Hartree): -0.0127
HOMO-LUMO gap (Hartree): 0.2002
Electronic spatial extent r2 (Bohr^2): 1096.2378
Zero-point vibrational energy (Hartree): 0.125246
Internal energy at 0 K (Hartree): -442.106341
Internal energy at 298.15 K (Hartree): -442.098405
Enthalpy at 298.15 K (Hartree): -442.097461
Free energy at 298.15 K (Hartree): -442.138503
Heat capacity at 298.15 K (cal/mol K): 30.598
Atomization energy at 0 K (kcal/mol): -1654.958351114
Atomization energy at 298.15 K (kcal/mol): -1664.1990486481
Atomization enthalpy at 298.15 K (kcal/mol): -1673.088968651
Atomization free energy at 298.15 K (kcal/mol): -1545.412849966