Molecule SMILES: CCOC(C#C)C#CC
Rotational constants A, B, C (GHz): 2.22482, 0.8618, 0.64915
Dipole moment mu (Debye): 0.6599
Isotropic polarizability alpha (Bohr^3): 88.1
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 1776.5526
Zero-point vibrational energy (Hartree): 0.154432
Internal energy at 0 K (Hartree): -385.816416
Internal energy at 298.15 K (Hartree): -385.805205
Enthalpy at 298.15 K (Hartree): -385.804261
Free energy at 298.15 K (Hartree): -385.854724
Heat capacity at 298.15 K (cal/mol K): 38.077
Atomization energy at 0 K (kcal/mol): -1866.7959768791
Atomization energy at 298.15 K (kcal/mol): -1876.648495688
Atomization enthalpy at 298.15 K (kcal/mol): -1887.317403706
Atomization free energy at 298.15 K (kcal/mol): -1741.579693474