Molecule SMILES: C#CC1(OCCO1)C#N
Rotational constants A, B, C (GHz): 2.25919, 1.66759, 1.23913
Dipole moment mu (Debye): 3.8199
Isotropic polarizability alpha (Bohr^3): 68.05
HOMO energy (Hartree): -0.2907
LUMO energy (Hartree): -0.0142
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 1027.1717
Zero-point vibrational energy (Hartree): 0.099248
Internal energy at 0 K (Hartree): -436.640525
Internal energy at 298.15 K (Hartree): -436.632191
Enthalpy at 298.15 K (Hartree): -436.631247
Free energy at 298.15 K (Hartree): -436.674198
Heat capacity at 298.15 K (cal/mol K): 29.734
Atomization energy at 0 K (kcal/mol): -1471.8280070811
Atomization energy at 298.15 K (kcal/mol): -1479.041850545
Atomization enthalpy at 298.15 K (kcal/mol): -1486.745778538
Atomization free energy at 298.15 K (kcal/mol): -1376.5664933