Molecule SMILES: COC(C#N)C(O)C#N
Rotational constants A, B, C (GHz): 2.36272, 1.22097, 0.96033
Dipole moment mu (Debye): 2.5086
Isotropic polarizability alpha (Bohr^3): 66.45
HOMO energy (Hartree): -0.3151
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 1224.5345
Zero-point vibrational energy (Hartree): 0.110403
Internal energy at 0 K (Hartree): -453.940942
Internal energy at 298.15 K (Hartree): -453.931272
Enthalpy at 298.15 K (Hartree): -453.930328
Free energy at 298.15 K (Hartree): -453.976105
Heat capacity at 298.15 K (cal/mol K): 32.902
Atomization energy at 0 K (kcal/mol): -1511.3955870761
Atomization energy at 298.15 K (kcal/mol): -1518.659003751
Atomization enthalpy at 298.15 K (kcal/mol): -1526.955927749
Atomization free energy at 298.15 K (kcal/mol): -1410.0754739