Molecule SMILES: CN=C1OC=CN=C1O
Rotational constants A, B, C (GHz): 2.62681, 1.6548, 1.02167
Dipole moment mu (Debye): 2.045
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.2153
LUMO energy (Hartree): -0.048
HOMO-LUMO gap (Hartree): 0.1674
Electronic spatial extent r2 (Bohr^2): 1106.4301
Zero-point vibrational energy (Hartree): 0.112886
Internal energy at 0 K (Hartree): -453.969375
Internal energy at 298.15 K (Hartree): -453.961328
Enthalpy at 298.15 K (Hartree): -453.960384
Free energy at 298.15 K (Hartree): -454.002645
Heat capacity at 298.15 K (cal/mol K): 29.268
Atomization energy at 0 K (kcal/mol): -1529.2375504731
Atomization energy at 298.15 K (kcal/mol): -1537.519414255
Atomization enthalpy at 298.15 K (kcal/mol): -1545.816338253
Atomization free energy at 298.15 K (kcal/mol): -1426.72956276