Molecule SMILES: CN=C1N=CNC=C1F
Rotational constants A, B, C (GHz): 2.524, 1.59064, 0.98162
Dipole moment mu (Debye): 5.7171
Isotropic polarizability alpha (Bohr^3): 76.8
HOMO energy (Hartree): -0.204
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.1879
Electronic spatial extent r2 (Bohr^2): 1132.4967
Zero-point vibrational energy (Hartree): 0.113005
Internal energy at 0 K (Hartree): -458.114362
Internal energy at 298.15 K (Hartree): -458.106257
Enthalpy at 298.15 K (Hartree): -458.105313
Free energy at 298.15 K (Hartree): -458.147574
Heat capacity at 298.15 K (cal/mol K): 29.42
Atomization energy at 0 K (kcal/mol): -1511.387429459
Atomization energy at 298.15 K (kcal/mol): -1519.6328977191
Atomization enthalpy at 298.15 K (kcal/mol): -1527.929821717
Atomization free energy at 298.15 K (kcal/mol): -1408.878186728