Molecule SMILES: C(CCO)CC#CC#N
Rotational constants A, B, C (GHz): 9.5181, 0.39606, 0.38385
Dipole moment mu (Debye): 5.1614
Isotropic polarizability alpha (Bohr^3): 88.02
HOMO energy (Hartree): -0.2768
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 2637.5046
Zero-point vibrational energy (Hartree): 0.14606
Internal energy at 0 K (Hartree): -401.937234
Internal energy at 298.15 K (Hartree): -401.926848
Enthalpy at 298.15 K (Hartree): -401.925904
Free energy at 298.15 K (Hartree): -401.974265
Heat capacity at 298.15 K (cal/mol K): 35.16
Atomization energy at 0 K (kcal/mol): -1794.0061878971
Atomization energy at 298.15 K (kcal/mol): -1803.4872213781
Atomization enthalpy at 298.15 K (kcal/mol): -1813.563133391
Atomization free energy at 298.15 K (kcal/mol): -1674.365949466