Molecule SMILES: C#CCCC1OCCO1
Rotational constants A, B, C (GHz): 5.59536, 0.72067, 0.67039
Dipole moment mu (Debye): 1.8866
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0596
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 1661.7574
Zero-point vibrational energy (Hartree): 0.158161
Internal energy at 0 K (Hartree): -422.995002
Internal energy at 298.15 K (Hartree): -422.985637
Enthalpy at 298.15 K (Hartree): -422.984693
Free energy at 298.15 K (Hartree): -423.031182
Heat capacity at 298.15 K (cal/mol K): 33.097
Atomization energy at 0 K (kcal/mol): -1842.1844463901
Atomization energy at 298.15 K (kcal/mol): -1853.1947193041
Atomization enthalpy at 298.15 K (kcal/mol): -1863.863627322
Atomization free energy at 298.15 K (kcal/mol): -1715.3768001611