Molecule SMILES: CCOC(CC#C)C#C
Rotational constants A, B, C (GHz): 1.6842, 1.25454, 0.7541
Dipole moment mu (Debye): 1.1471
Isotropic polarizability alpha (Bohr^3): 84.4
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2891
Electronic spatial extent r2 (Bohr^2): 1516.3921
Zero-point vibrational energy (Hartree): 0.154584
Internal energy at 0 K (Hartree): -385.813458
Internal energy at 298.15 K (Hartree): -385.802788
Enthalpy at 298.15 K (Hartree): -385.801843
Free energy at 298.15 K (Hartree): -385.849912
Heat capacity at 298.15 K (cal/mol K): 37.92
Atomization energy at 0 K (kcal/mol): -1864.9398052571
Atomization energy at 298.15 K (kcal/mol): -1875.131806435
Atomization enthalpy at 298.15 K (kcal/mol): -1885.800086944
Atomization free energy at 298.15 K (kcal/mol): -1738.560120166