Molecule SMILES: OCC(=O)CC(O)C#C
Rotational constants A, B, C (GHz): 4.23971, 0.75776, 0.72714
Dipole moment mu (Debye): 3.97
Isotropic polarizability alpha (Bohr^3): 72.04
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.2335
Electronic spatial extent r2 (Bohr^2): 1552.1826
Zero-point vibrational energy (Hartree): 0.131697
Internal energy at 0 K (Hartree): -458.932895
Internal energy at 298.15 K (Hartree): -458.922675
Enthalpy at 298.15 K (Hartree): -458.92173
Free energy at 298.15 K (Hartree): -458.969191
Heat capacity at 298.15 K (cal/mol K): 35.96
Atomization energy at 0 K (kcal/mol): -1666.8785120781
Atomization energy at 298.15 K (kcal/mol): -1675.5745318
Atomization enthalpy at 298.15 K (kcal/mol): -1685.056820299
Atomization free energy at 298.15 K (kcal/mol): -1553.2585949931