Molecule SMILES: CC(C)C(O)C(O)C#C
Rotational constants A, B, C (GHz): 2.72765, 1.00057, 0.87933
Dipole moment mu (Debye): 0.2483
Isotropic polarizability alpha (Bohr^3): 80.96
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2812
Electronic spatial extent r2 (Bohr^2): 1424.7522
Zero-point vibrational energy (Hartree): 0.178116
Internal energy at 0 K (Hartree): -424.186738
Internal energy at 298.15 K (Hartree): -424.175447
Enthalpy at 298.15 K (Hartree): -424.174503
Free energy at 298.15 K (Hartree): -424.223284
Heat capacity at 298.15 K (cal/mol K): 40.999
Atomization energy at 0 K (kcal/mol): -1962.1578921001
Atomization energy at 298.15 K (kcal/mol): -1973.7366881681
Atomization enthalpy at 298.15 K (kcal/mol): -1985.5915881961
Atomization free energy at 298.15 K (kcal/mol): -1822.208952393