Molecule SMILES: C(COC(=O)C#N)C#N
Rotational constants A, B, C (GHz): 6.25342, 0.63284, 0.57883
Dipole moment mu (Debye): 1.2971
Isotropic polarizability alpha (Bohr^3): 65.55
HOMO energy (Hartree): -0.3334
LUMO energy (Hartree): -0.0856
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 1728.3272
Zero-point vibrational energy (Hartree): 0.0878
Internal energy at 0 K (Hartree): -452.78524
Internal energy at 298.15 K (Hartree): -452.776194
Enthalpy at 298.15 K (Hartree): -452.77525
Free energy at 298.15 K (Hartree): -452.821052
Heat capacity at 298.15 K (cal/mol K): 29.591
Atomization energy at 0 K (kcal/mol): -1414.0338006721
Atomization energy at 298.15 K (kcal/mol): -1419.9116774751
Atomization enthalpy at 298.15 K (kcal/mol): -1427.022609463
Atomization free energy at 298.15 K (kcal/mol): -1326.4919026091