Molecule SMILES: CN=C1NN=CC(F)=C1
Rotational constants A, B, C (GHz): 3.8243, 1.1292, 0.8766
Dipole moment mu (Debye): 1.4544
Isotropic polarizability alpha (Bohr^3): 75.32
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): -0.0567
HOMO-LUMO gap (Hartree): 0.156
Electronic spatial extent r2 (Bohr^2): 1236.2488
Zero-point vibrational energy (Hartree): 0.11297
Internal energy at 0 K (Hartree): -458.095488
Internal energy at 298.15 K (Hartree): -458.087702
Enthalpy at 298.15 K (Hartree): -458.086757
Free energy at 298.15 K (Hartree): -458.127912
Heat capacity at 298.15 K (cal/mol K): 29.059
Atomization energy at 0 K (kcal/mol): -1499.543824593
Atomization energy at 298.15 K (kcal/mol): -1507.989468224
Atomization enthalpy at 298.15 K (kcal/mol): -1516.285764713
Atomization free energy at 298.15 K (kcal/mol): -1396.54010477