Molecule SMILES: CC(C)(C#C)C(O)CO
Rotational constants A, B, C (GHz): 2.48013, 1.0882, 0.95743
Dipole moment mu (Debye): 2.3122
Isotropic polarizability alpha (Bohr^3): 80.29
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.0515
HOMO-LUMO gap (Hartree): 0.3069
Electronic spatial extent r2 (Bohr^2): 1341.8602
Zero-point vibrational energy (Hartree): 0.178689
Internal energy at 0 K (Hartree): -424.185649
Internal energy at 298.15 K (Hartree): -424.174762
Enthalpy at 298.15 K (Hartree): -424.173818
Free energy at 298.15 K (Hartree): -424.221012
Heat capacity at 298.15 K (cal/mol K): 40.74
Atomization energy at 0 K (kcal/mol): -1961.4745347991
Atomization energy at 298.15 K (kcal/mol): -1973.3068445031
Atomization enthalpy at 298.15 K (kcal/mol): -1985.161744531
Atomization free energy at 298.15 K (kcal/mol): -1820.783251945