Molecule SMILES: CCC1C(O)C1(O)C#C
Rotational constants A, B, C (GHz): 2.68142, 1.07548, 0.96903
Dipole moment mu (Debye): 1.5002
Isotropic polarizability alpha (Bohr^3): 80.03
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 1324.0042
Zero-point vibrational energy (Hartree): 0.15566
Internal energy at 0 K (Hartree): -422.970283
Internal energy at 298.15 K (Hartree): -422.96008
Enthalpy at 298.15 K (Hartree): -422.959136
Free energy at 298.15 K (Hartree): -423.005639
Heat capacity at 298.15 K (cal/mol K): 37.722
Atomization energy at 0 K (kcal/mol): -1826.6730514191
Atomization energy at 298.15 K (kcal/mol): -1837.157471791
Atomization enthalpy at 298.15 K (kcal/mol): -1847.8263798091
Atomization free energy at 298.15 K (kcal/mol): -1699.348337774