Molecule SMILES: OC1=C(F)C(=N)N=NO1
Rotational constants A, B, C (GHz): 1.93964, 1.06497, 0.76434
Dipole moment mu (Debye): 1.3685
Isotropic polarizability alpha (Bohr^3): 57.1
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0519
HOMO-LUMO gap (Hartree): 0.1965
Electronic spatial extent r2 (Bohr^2): 1371.3002
Zero-point vibrational energy (Hartree): 0.058672
Internal energy at 0 K (Hartree): -530.005548
Internal energy at 298.15 K (Hartree): -529.994797
Enthalpy at 298.15 K (Hartree): -529.993853
Free energy at 298.15 K (Hartree): -530.046352
Heat capacity at 298.15 K (cal/mol K): 32.188
Atomization energy at 0 K (kcal/mol): -1170.439199435
Atomization energy at 298.15 K (kcal/mol): -1173.468812887
Atomization enthalpy at 298.15 K (kcal/mol): -1179.393752865
Atomization free energy at 298.15 K (kcal/mol): -1098.923881232