Molecule SMILES: COC(CO)(C#N)C#N
Rotational constants A, B, C (GHz): 1.84423, 1.50595, 1.25411
Dipole moment mu (Debye): 4.2225
Isotropic polarizability alpha (Bohr^3): 66.29
HOMO energy (Hartree): -0.3052
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 1104.5119
Zero-point vibrational energy (Hartree): 0.109192
Internal energy at 0 K (Hartree): -453.931589
Internal energy at 298.15 K (Hartree): -453.921403
Enthalpy at 298.15 K (Hartree): -453.920459
Free energy at 298.15 K (Hartree): -453.966989
Heat capacity at 298.15 K (cal/mol K): 34.104
Atomization energy at 0 K (kcal/mol): -1505.526495399
Atomization energy at 298.15 K (kcal/mol): -1512.46611743
Atomization enthalpy at 298.15 K (kcal/mol): -1520.763041428
Atomization free energy at 298.15 K (kcal/mol): -1404.3551018561