Molecule SMILES: CC(O)C(O)C(C)C#C
Rotational constants A, B, C (GHz): 2.18589, 1.07355, 1.05009
Dipole moment mu (Debye): 0.3587
Isotropic polarizability alpha (Bohr^3): 80.37
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0456
HOMO-LUMO gap (Hartree): 0.2943
Electronic spatial extent r2 (Bohr^2): 1347.697
Zero-point vibrational energy (Hartree): 0.178484
Internal energy at 0 K (Hartree): -424.196113
Internal energy at 298.15 K (Hartree): -424.185089
Enthalpy at 298.15 K (Hartree): -424.184145
Free energy at 298.15 K (Hartree): -424.231859
Heat capacity at 298.15 K (cal/mol K): 40.68
Atomization energy at 0 K (kcal/mol): -1968.0407889751
Atomization energy at 298.15 K (kcal/mol): -1979.7871299461
Atomization enthalpy at 298.15 K (kcal/mol): -1991.642029974
Atomization free energy at 298.15 K (kcal/mol): -1827.589842068