Molecule SMILES: CCCC#CCOC
Rotational constants A, B, C (GHz): 9.26714, 0.54954, 0.54006
Dipole moment mu (Debye): 0.9173
Isotropic polarizability alpha (Bohr^3): 82.85
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0425
HOMO-LUMO gap (Hartree): 0.2836
Electronic spatial extent r2 (Bohr^2): 2129.0773
Zero-point vibrational energy (Hartree): 0.174316
Internal energy at 0 K (Hartree): -348.969571
Internal energy at 298.15 K (Hartree): -348.959159
Enthalpy at 298.15 K (Hartree): -348.958215
Free energy at 298.15 K (Hartree): -349.007348
Heat capacity at 298.15 K (cal/mol K): 34.792
Atomization energy at 0 K (kcal/mol): -1866.407548808
Atomization energy at 298.15 K (kcal/mol): -1877.6493725431
Atomization enthalpy at 298.15 K (kcal/mol): -1888.911904075
Atomization free energy at 298.15 K (kcal/mol): -1736.614214757