Molecule SMILES: CC1=C(F)C=NC(=N)N1
Rotational constants A, B, C (GHz): 3.01868, 1.41066, 0.96719
Dipole moment mu (Debye): 3.7078
Isotropic polarizability alpha (Bohr^3): 74.77
HOMO energy (Hartree): -0.2034
LUMO energy (Hartree): -0.0564
HOMO-LUMO gap (Hartree): 0.147
Electronic spatial extent r2 (Bohr^2): 1133.3447
Zero-point vibrational energy (Hartree): 0.113187
Internal energy at 0 K (Hartree): -458.132629
Internal energy at 298.15 K (Hartree): -458.124686
Enthalpy at 298.15 K (Hartree): -458.123742
Free energy at 298.15 K (Hartree): -458.16543
Heat capacity at 298.15 K (cal/mol K): 29.464
Atomization energy at 0 K (kcal/mol): -1522.850136362
Atomization energy at 298.15 K (kcal/mol): -1531.1972610801
Atomization enthalpy at 298.15 K (kcal/mol): -1539.494185078
Atomization free energy at 298.15 K (kcal/mol): -1420.0829874321