Molecule SMILES: CN1N=CC=C(F)C1=N
Rotational constants A, B, C (GHz): 2.51036, 1.79983, 1.05512
Dipole moment mu (Debye): 2.0688
Isotropic polarizability alpha (Bohr^3): 73.91
HOMO energy (Hartree): -0.211
LUMO energy (Hartree): -0.0508
HOMO-LUMO gap (Hartree): 0.1602
Electronic spatial extent r2 (Bohr^2): 1053.0032
Zero-point vibrational energy (Hartree): 0.113542
Internal energy at 0 K (Hartree): -458.103252
Internal energy at 298.15 K (Hartree): -458.095649
Enthalpy at 298.15 K (Hartree): -458.094705
Free energy at 298.15 K (Hartree): -458.135389
Heat capacity at 298.15 K (cal/mol K): 28.679
Atomization energy at 0 K (kcal/mol): -1504.415804469
Atomization energy at 298.15 K (kcal/mol): -1512.976282247
Atomization enthalpy at 298.15 K (kcal/mol): -1521.273206245
Atomization free energy at 298.15 K (kcal/mol): -1401.231989563