Molecule SMILES: OCC(O)CC#CC#C
Rotational constants A, B, C (GHz): 4.50156, 0.58879, 0.54238
Dipole moment mu (Debye): 1.2931
Isotropic polarizability alpha (Bohr^3): 87.35
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0104
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1960.492
Zero-point vibrational energy (Hartree): 0.132401
Internal energy at 0 K (Hartree): -421.761668
Internal energy at 298.15 K (Hartree): -421.751315
Enthalpy at 298.15 K (Hartree): -421.750371
Free energy at 298.15 K (Hartree): -421.797663
Heat capacity at 298.15 K (cal/mol K): 36.854
Atomization energy at 0 K (kcal/mol): -1696.107881298
Atomization energy at 298.15 K (kcal/mol): -1704.721069832
Atomization enthalpy at 298.15 K (kcal/mol): -1714.20398584
Atomization free energy at 298.15 K (kcal/mol): -1582.555107676