Molecule SMILES: NC1=C(F)C(=N)N=NO1
Rotational constants A, B, C (GHz): 2.37587, 1.87871, 1.04976
Dipole moment mu (Debye): 3.1122
Isotropic polarizability alpha (Bohr^3): 68.25
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): -0.0843
HOMO-LUMO gap (Hartree): 0.1308
Electronic spatial extent r2 (Bohr^2): 1010.9944
Zero-point vibrational energy (Hartree): 0.074476
Internal energy at 0 K (Hartree): -510.033656
Internal energy at 298.15 K (Hartree): -510.02534
Enthalpy at 298.15 K (Hartree): -510.024396
Free energy at 298.15 K (Hartree): -510.066913
Heat capacity at 298.15 K (cal/mol K): 29.775
Atomization energy at 0 K (kcal/mol): -1175.806283912
Atomization energy at 298.15 K (kcal/mol): -1181.252434523
Atomization enthalpy at 298.15 K (kcal/mol): -1187.770370506
Atomization free energy at 298.15 K (kcal/mol): -1092.817591153