Molecule SMILES: CCC(C=O)C(O)C#C
Rotational constants A, B, C (GHz): 2.14154, 1.21195, 0.82681
Dipole moment mu (Debye): 1.5297
Isotropic polarizability alpha (Bohr^3): 78.39
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1392.5736
Zero-point vibrational energy (Hartree): 0.154643
Internal energy at 0 K (Hartree): -422.995709
Internal energy at 298.15 K (Hartree): -422.98493
Enthalpy at 298.15 K (Hartree): -422.983986
Free energy at 298.15 K (Hartree): -423.032271
Heat capacity at 298.15 K (cal/mol K): 37.821
Atomization energy at 0 K (kcal/mol): -1842.628095253
Atomization energy at 298.15 K (kcal/mol): -1852.7510704411
Atomization enthalpy at 298.15 K (kcal/mol): -1863.4199784591
Atomization free energy at 298.15 K (kcal/mol): -1716.060157462