Molecule SMILES: CC(O)CC(O)CC#C
Rotational constants A, B, C (GHz): 4.47935, 0.70239, 0.63488
Dipole moment mu (Debye): 2.2091
Isotropic polarizability alpha (Bohr^3): 81.75
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0398
HOMO-LUMO gap (Hartree): 0.2926
Electronic spatial extent r2 (Bohr^2): 1768.119
Zero-point vibrational energy (Hartree): 0.179118
Internal energy at 0 K (Hartree): -424.195861
Internal energy at 298.15 K (Hartree): -424.185129
Enthalpy at 298.15 K (Hartree): -424.184185
Free energy at 298.15 K (Hartree): -424.231855
Heat capacity at 298.15 K (cal/mol K): 39.49
Atomization energy at 0 K (kcal/mol): -1967.882656707
Atomization energy at 298.15 K (kcal/mol): -1979.8122303061
Atomization enthalpy at 298.15 K (kcal/mol): -1991.667130334
Atomization free energy at 298.15 K (kcal/mol): -1827.5873320321