Molecule SMILES: CN1C=NC(=N)N=C1F
Rotational constants A, B, C (GHz): 3.29069, 1.4597, 1.01765
Dipole moment mu (Debye): 6.5432
Isotropic polarizability alpha (Bohr^3): 69.37
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.1995
Electronic spatial extent r2 (Bohr^2): 1079.4013
Zero-point vibrational energy (Hartree): 0.102023
Internal energy at 0 K (Hartree): -474.18525
Internal energy at 298.15 K (Hartree): -474.177523
Enthalpy at 298.15 K (Hartree): -474.176579
Free energy at 298.15 K (Hartree): -474.218217
Heat capacity at 298.15 K (cal/mol K): 27.57
Atomization energy at 0 K (kcal/mol): -1407.266116107
Atomization energy at 298.15 K (kcal/mol): -1414.859602516
Atomization enthalpy at 298.15 K (kcal/mol): -1422.563530509
Atomization free energy at 298.15 K (kcal/mol): -1310.980507638