Molecule SMILES: CN1N=CC(F)=CC1=N
Rotational constants A, B, C (GHz): 3.31729, 1.35102, 0.96577
Dipole moment mu (Debye): 0.9903
Isotropic polarizability alpha (Bohr^3): 74.07
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): -0.0548
HOMO-LUMO gap (Hartree): 0.1582
Electronic spatial extent r2 (Bohr^2): 1128.848
Zero-point vibrational energy (Hartree): 0.1133
Internal energy at 0 K (Hartree): -458.102667
Internal energy at 298.15 K (Hartree): -458.095051
Enthalpy at 298.15 K (Hartree): -458.094107
Free energy at 298.15 K (Hartree): -458.134832
Heat capacity at 298.15 K (cal/mol K): 28.811
Atomization energy at 0 K (kcal/mol): -1504.048711704
Atomization energy at 298.15 K (kcal/mol): -1512.601031865
Atomization enthalpy at 298.15 K (kcal/mol): -1520.897955863
Atomization free energy at 298.15 K (kcal/mol): -1400.88246705