Molecule SMILES: NC1=C(F)C(=N)N=CN1
Rotational constants A, B, C (GHz): 2.37736, 1.88253, 1.05313
Dipole moment mu (Debye): 6.7559
Isotropic polarizability alpha (Bohr^3): 71.32
HOMO energy (Hartree): -0.201
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.1874
Electronic spatial extent r2 (Bohr^2): 1038.1121
Zero-point vibrational energy (Hartree): 0.102828
Internal energy at 0 K (Hartree): -474.1777
Internal energy at 298.15 K (Hartree): -474.170014
Enthalpy at 298.15 K (Hartree): -474.16907
Free energy at 298.15 K (Hartree): -474.209758
Heat capacity at 298.15 K (cal/mol K): 29.186
Atomization energy at 0 K (kcal/mol): -1402.528423157
Atomization energy at 298.15 K (kcal/mol): -1410.147637435
Atomization enthalpy at 298.15 K (kcal/mol): -1417.851565428
Atomization free energy at 298.15 K (kcal/mol): -1305.672409007