Molecule SMILES: CCOC(C#C)C#C
Rotational constants A, B, C (GHz): 2.74147, 1.4029, 0.97799
Dipole moment mu (Debye): 1.1407
Isotropic polarizability alpha (Bohr^3): 73.45
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 1190.0459
Zero-point vibrational energy (Hartree): 0.126143
Internal energy at 0 K (Hartree): -346.515294
Internal energy at 298.15 K (Hartree): -346.505975
Enthalpy at 298.15 K (Hartree): -346.505031
Free energy at 298.15 K (Hartree): -346.54957
Heat capacity at 298.15 K (cal/mol K): 32.963
Atomization energy at 0 K (kcal/mol): -1582.029882643
Atomization energy at 298.15 K (kcal/mol): -1590.403362739
Atomization enthalpy at 298.15 K (kcal/mol): -1599.293910251
Atomization free energy at 298.15 K (kcal/mol): -1476.781563127