Molecule SMILES: OC1(C#N)C2OC(=N)C12
Rotational constants A, B, C (GHz): 4.21864, 1.15325, 1.11599
Dipole moment mu (Debye): 3.4327
Isotropic polarizability alpha (Bohr^3): 65.88
HOMO energy (Hartree): -0.2797
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.2486
Electronic spatial extent r2 (Bohr^2): 1065.8576
Zero-point vibrational energy (Hartree): 0.087993
Internal energy at 0 K (Hartree): -452.706929
Internal energy at 298.15 K (Hartree): -452.699303
Enthalpy at 298.15 K (Hartree): -452.698359
Free energy at 298.15 K (Hartree): -452.739056
Heat capacity at 298.15 K (cal/mol K): 28.537
Atomization energy at 0 K (kcal/mol): -1364.892943373
Atomization energy at 298.15 K (kcal/mol): -1371.661882956
Atomization enthalpy at 298.15 K (kcal/mol): -1378.772814944
Atomization free energy at 298.15 K (kcal/mol): -1275.038674645