Molecule SMILES: CN1N=CC(=N)C(F)=N1
Rotational constants A, B, C (GHz): 3.12588, 1.4631, 1.00313
Dipole moment mu (Debye): 3.0461
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): -0.05
HOMO-LUMO gap (Hartree): 0.1728
Electronic spatial extent r2 (Bohr^2): 1096.7047
Zero-point vibrational energy (Hartree): 0.101161
Internal energy at 0 K (Hartree): -474.129514
Internal energy at 298.15 K (Hartree): -474.121722
Enthalpy at 298.15 K (Hartree): -474.120778
Free energy at 298.15 K (Hartree): -474.162672
Heat capacity at 298.15 K (cal/mol K): 28.019
Atomization energy at 0 K (kcal/mol): -1372.291274483
Atomization energy at 298.15 K (kcal/mol): -1379.843972807
Atomization enthalpy at 298.15 K (kcal/mol): -1387.5479008
Atomization free energy at 298.15 K (kcal/mol): -1276.125520233