Molecule SMILES: CC(C)(O)CC(O)C#C
Rotational constants A, B, C (GHz): 2.94746, 0.92869, 0.84911
Dipole moment mu (Debye): 3.8624
Isotropic polarizability alpha (Bohr^3): 81.17
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0443
HOMO-LUMO gap (Hartree): 0.29
Electronic spatial extent r2 (Bohr^2): 1461.4827
Zero-point vibrational energy (Hartree): 0.178177
Internal energy at 0 K (Hartree): -424.194173
Internal energy at 298.15 K (Hartree): -424.183374
Enthalpy at 298.15 K (Hartree): -424.18243
Free energy at 298.15 K (Hartree): -424.230164
Heat capacity at 298.15 K (cal/mol K): 40.688
Atomization energy at 0 K (kcal/mol): -1966.823421515
Atomization energy at 298.15 K (kcal/mol): -1978.7109520111
Atomization enthalpy at 298.15 K (kcal/mol): -1990.565852039
Atomization free energy at 298.15 K (kcal/mol): -1826.526214313