Molecule SMILES: CN1N=NC(=N)C=C1F
Rotational constants A, B, C (GHz): 3.2252, 1.43461, 0.99921
Dipole moment mu (Debye): 4.4957
Isotropic polarizability alpha (Bohr^3): 72.56
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): -0.0616
HOMO-LUMO gap (Hartree): 0.1638
Electronic spatial extent r2 (Bohr^2): 1094.5193
Zero-point vibrational energy (Hartree): 0.100378
Internal energy at 0 K (Hartree): -474.120447
Internal energy at 298.15 K (Hartree): -474.112615
Enthalpy at 298.15 K (Hartree): -474.111671
Free energy at 298.15 K (Hartree): -474.153242
Heat capacity at 298.15 K (cal/mol K): 28.426
Atomization energy at 0 K (kcal/mol): -1366.60165038
Atomization energy at 298.15 K (kcal/mol): -1374.129248344
Atomization enthalpy at 298.15 K (kcal/mol): -1381.833176337
Atomization free energy at 298.15 K (kcal/mol): -1270.208110363