Molecule SMILES: CN=C1NC(F)=NC=C1
Rotational constants A, B, C (GHz): 2.86855, 1.37482, 0.93487
Dipole moment mu (Debye): 1.5742
Isotropic polarizability alpha (Bohr^3): 74.09
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.1847
Electronic spatial extent r2 (Bohr^2): 1170.6294
Zero-point vibrational energy (Hartree): 0.113497
Internal energy at 0 K (Hartree): -458.134704
Internal energy at 298.15 K (Hartree): -458.126997
Enthalpy at 298.15 K (Hartree): -458.126053
Free energy at 298.15 K (Hartree): -458.167115
Heat capacity at 298.15 K (cal/mol K): 28.671
Atomization energy at 0 K (kcal/mol): -1524.152217537
Atomization energy at 298.15 K (kcal/mol): -1532.647434379
Atomization enthalpy at 298.15 K (kcal/mol): -1540.944358377
Atomization free energy at 298.15 K (kcal/mol): -1421.140340097