Molecule SMILES: C#CCOCC(=O)C#N
Rotational constants A, B, C (GHz): 6.40468, 0.63109, 0.57863
Dipole moment mu (Debye): 3.9024
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.2789
LUMO energy (Hartree): -0.0911
HOMO-LUMO gap (Hartree): 0.1877
Electronic spatial extent r2 (Bohr^2): 1764.5469
Zero-point vibrational energy (Hartree): 0.096536
Internal energy at 0 K (Hartree): -436.641236
Internal energy at 298.15 K (Hartree): -436.63159
Enthalpy at 298.15 K (Hartree): -436.630646
Free energy at 298.15 K (Hartree): -436.677277
Heat capacity at 298.15 K (cal/mol K): 32.139
Atomization energy at 0 K (kcal/mol): -1472.2741659801
Atomization energy at 298.15 K (kcal/mol): -1478.6647176361
Atomization enthalpy at 298.15 K (kcal/mol): -1486.368645629
Atomization free energy at 298.15 K (kcal/mol): -1378.498593511