Molecule SMILES: C#CC(CCO)(C#C)O
Rotational constants A, B, C (GHz): 2.14866, 1.10903, 0.91023
Dipole moment mu (Debye): 0.2849
Isotropic polarizability alpha (Bohr^3): 76.39
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 1342.0879
Zero-point vibrational energy (Hartree): 0.130563
Internal energy at 0 K (Hartree): -421.732997
Internal energy at 298.15 K (Hartree): -421.722326
Enthalpy at 298.15 K (Hartree): -421.721382
Free energy at 298.15 K (Hartree): -421.768692
Heat capacity at 298.15 K (cal/mol K): 38.28
Atomization energy at 0 K (kcal/mol): -1678.1165707591
Atomization energy at 298.15 K (kcal/mol): -1686.5302114311
Atomization enthalpy at 298.15 K (kcal/mol): -1696.013127439
Atomization free energy at 298.15 K (kcal/mol): -1564.375544437