Molecule SMILES: CCC(O)C(C)(O)C#C
Rotational constants A, B, C (GHz): 2.48313, 1.08968, 0.96676
Dipole moment mu (Debye): 0.4155
Isotropic polarizability alpha (Bohr^3): 80.71
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.287
Electronic spatial extent r2 (Bohr^2): 1358.2649
Zero-point vibrational energy (Hartree): 0.177531
Internal energy at 0 K (Hartree): -424.190895
Internal energy at 298.15 K (Hartree): -424.179574
Enthalpy at 298.15 K (Hartree): -424.17863
Free energy at 298.15 K (Hartree): -424.226756
Heat capacity at 298.15 K (cal/mol K): 41.625
Atomization energy at 0 K (kcal/mol): -1964.7664470131
Atomization energy at 298.15 K (kcal/mol): -1976.326417811
Atomization enthalpy at 298.15 K (kcal/mol): -1988.181317839
Atomization free energy at 298.15 K (kcal/mol): -1824.3876636411