Molecule SMILES: CC(O)C(O)CC#C
Rotational constants A, B, C (GHz): 4.01784, 1.13432, 0.94382
Dipole moment mu (Debye): 0.8149
Isotropic polarizability alpha (Bohr^3): 70.09
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0499
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 1227.4659
Zero-point vibrational energy (Hartree): 0.149857
Internal energy at 0 K (Hartree): -384.903244
Internal energy at 298.15 K (Hartree): -384.893385
Enthalpy at 298.15 K (Hartree): -384.892441
Free energy at 298.15 K (Hartree): -384.937794
Heat capacity at 298.15 K (cal/mol K): 35.611
Atomization energy at 0 K (kcal/mol): -1688.453526516
Atomization energy at 298.15 K (kcal/mol): -1698.264629731
Atomization enthalpy at 298.15 K (kcal/mol): -1708.341169253
Atomization free energy at 298.15 K (kcal/mol): -1569.750159022