Molecule SMILES: CC(O)CCC(O)C#C
Rotational constants A, B, C (GHz): 3.52956, 0.6755, 0.58873
Dipole moment mu (Debye): 0.3794
Isotropic polarizability alpha (Bohr^3): 81.76
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.296
Electronic spatial extent r2 (Bohr^2): 1879.7038
Zero-point vibrational energy (Hartree): 0.178483
Internal energy at 0 K (Hartree): -424.189826
Internal energy at 298.15 K (Hartree): -424.178679
Enthalpy at 298.15 K (Hartree): -424.177735
Free energy at 298.15 K (Hartree): -424.226759
Heat capacity at 298.15 K (cal/mol K): 40.237
Atomization energy at 0 K (kcal/mol): -1964.0956398921
Atomization energy at 298.15 K (kcal/mol): -1975.764797256
Atomization enthalpy at 298.15 K (kcal/mol): -1987.619697284
Atomization free energy at 298.15 K (kcal/mol): -1824.3895461681