Molecule SMILES: COC(C#C)C(C)CO
Rotational constants A, B, C (GHz): 2.35361, 1.02456, 0.82935
Dipole moment mu (Debye): 1.5142
Isotropic polarizability alpha (Bohr^3): 81.09
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2918
Electronic spatial extent r2 (Bohr^2): 1467.648
Zero-point vibrational energy (Hartree): 0.178551
Internal energy at 0 K (Hartree): -424.174755
Internal energy at 298.15 K (Hartree): -424.163561
Enthalpy at 298.15 K (Hartree): -424.162617
Free energy at 298.15 K (Hartree): -424.211174
Heat capacity at 298.15 K (cal/mol K): 39.766
Atomization energy at 0 K (kcal/mol): -1954.6384517531
Atomization energy at 298.15 K (kcal/mol): -1966.2781161941
Atomization enthalpy at 298.15 K (kcal/mol): -1978.133016222
Atomization free energy at 298.15 K (kcal/mol): -1814.6098184031