Molecule SMILES: CN=C1ON=NC=C1F
Rotational constants A, B, C (GHz): 2.5171, 1.6356, 0.99753
Dipole moment mu (Debye): 1.1096
Isotropic polarizability alpha (Bohr^3): 68.68
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.0967
HOMO-LUMO gap (Hartree): 0.1615
Electronic spatial extent r2 (Bohr^2): 1086.0564
Zero-point vibrational energy (Hartree): 0.086314
Internal energy at 0 K (Hartree): -493.971083
Internal energy at 298.15 K (Hartree): -493.962953
Enthalpy at 298.15 K (Hartree): -493.962009
Free energy at 298.15 K (Hartree): -494.004856
Heat capacity at 298.15 K (cal/mol K): 28.294
Atomization energy at 0 K (kcal/mol): -1285.145334599
Atomization energy at 298.15 K (kcal/mol): -1291.5973821371
Atomization enthalpy at 298.15 K (kcal/mol): -1298.7083141251
Atomization free energy at 298.15 K (kcal/mol): -1196.103062517