Molecule SMILES: CN=C1C=C(F)NN=N1
Rotational constants A, B, C (GHz): 3.99495, 1.12304, 0.88136
Dipole moment mu (Debye): 3.1035
Isotropic polarizability alpha (Bohr^3): 73.67
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): -0.0626
HOMO-LUMO gap (Hartree): 0.1586
Electronic spatial extent r2 (Bohr^2): 1219.0599
Zero-point vibrational energy (Hartree): 0.099538
Internal energy at 0 K (Hartree): -474.113783
Internal energy at 298.15 K (Hartree): -474.105564
Enthalpy at 298.15 K (Hartree): -474.104619
Free energy at 298.15 K (Hartree): -474.147482
Heat capacity at 298.15 K (cal/mol K): 29.164
Atomization energy at 0 K (kcal/mol): -1362.419930404
Atomization energy at 298.15 K (kcal/mol): -1369.7046823851
Atomization enthalpy at 298.15 K (kcal/mol): -1377.4079828691
Atomization free energy at 298.15 K (kcal/mol): -1266.5936585231