Molecule SMILES: OC1=NC(=N)C(F)=CO1
Rotational constants A, B, C (GHz): 3.26975, 1.4201, 0.99009
Dipole moment mu (Debye): 4.9275
Isotropic polarizability alpha (Bohr^3): 61.46
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1054.1514
Zero-point vibrational energy (Hartree): 0.077934
Internal energy at 0 K (Hartree): -513.931591
Internal energy at 298.15 K (Hartree): -513.924549
Enthalpy at 298.15 K (Hartree): -513.923605
Free energy at 298.15 K (Hartree): -513.963299
Heat capacity at 298.15 K (cal/mol K): 26.475
Atomization energy at 0 K (kcal/mol): -1272.6346876661
Atomization energy at 298.15 K (kcal/mol): -1278.880912252
Atomization enthalpy at 298.15 K (kcal/mol): -1285.398848235
Atomization free energy at 298.15 K (kcal/mol): -1189.034173632