Molecule SMILES: COC(CO)(C#C)C#N
Rotational constants A, B, C (GHz): 1.73962, 1.58936, 1.19464
Dipole moment mu (Debye): 3.8128
Isotropic polarizability alpha (Bohr^3): 71.4
HOMO energy (Hartree): -0.2785
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 1132.7616
Zero-point vibrational energy (Hartree): 0.120247
Internal energy at 0 K (Hartree): -437.828187
Internal energy at 298.15 K (Hartree): -437.818059
Enthalpy at 298.15 K (Hartree): -437.817115
Free energy at 298.15 K (Hartree): -437.863259
Heat capacity at 298.15 K (cal/mol K): 35.577
Atomization energy at 0 K (kcal/mol): -1589.2449811251
Atomization energy at 298.15 K (kcal/mol): -1597.110178931
Atomization enthalpy at 298.15 K (kcal/mol): -1606.000098934
Atomization free energy at 298.15 K (kcal/mol): -1481.490390663