Molecule SMILES: CN=C1NN=CC(F)=N1
Rotational constants A, B, C (GHz): 2.92074, 1.36591, 0.93605
Dipole moment mu (Debye): 1.5715
Isotropic polarizability alpha (Bohr^3): 71.49
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): -0.0765
HOMO-LUMO gap (Hartree): 0.1486
Electronic spatial extent r2 (Bohr^2): 1159.1284
Zero-point vibrational energy (Hartree): 0.101311
Internal energy at 0 K (Hartree): -474.157506
Internal energy at 298.15 K (Hartree): -474.149676
Enthalpy at 298.15 K (Hartree): -474.148732
Free energy at 298.15 K (Hartree): -474.190581
Heat capacity at 298.15 K (cal/mol K): 28.007
Atomization energy at 0 K (kcal/mol): -1389.856506411
Atomization energy at 298.15 K (kcal/mol): -1397.385359393
Atomization enthalpy at 298.15 K (kcal/mol): -1405.089287386
Atomization free energy at 298.15 K (kcal/mol): -1293.638668914