Molecule SMILES: CN1N=NC(F)=CC1=O
Rotational constants A, B, C (GHz): 3.38764, 1.39589, 0.99469
Dipole moment mu (Debye): 0.9844
Isotropic polarizability alpha (Bohr^3): 64.55
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): -0.0852
HOMO-LUMO gap (Hartree): 0.1832
Electronic spatial extent r2 (Bohr^2): 1072.1122
Zero-point vibrational energy (Hartree): 0.08871
Internal energy at 0 K (Hartree): -494.037145
Internal energy at 298.15 K (Hartree): -494.029774
Enthalpy at 298.15 K (Hartree): -494.02883
Free energy at 298.15 K (Hartree): -494.069244
Heat capacity at 298.15 K (cal/mol K): 26.929
Atomization energy at 0 K (kcal/mol): -1326.599834157
Atomization energy at 298.15 K (kcal/mol): -1333.528161026
Atomization enthalpy at 298.15 K (kcal/mol): -1340.639093014
Atomization free energy at 298.15 K (kcal/mol): -1236.507112009