Molecule SMILES: OCCC(CC#C)C=O
Rotational constants A, B, C (GHz): 3.09646, 0.79334, 0.66356
Dipole moment mu (Debye): 1.4345
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1655.5682
Zero-point vibrational energy (Hartree): 0.154967
Internal energy at 0 K (Hartree): -422.993607
Internal energy at 298.15 K (Hartree): -422.98277
Enthalpy at 298.15 K (Hartree): -422.981826
Free energy at 298.15 K (Hartree): -423.030937
Heat capacity at 298.15 K (cal/mol K): 37.217
Atomization energy at 0 K (kcal/mol): -1841.3090713351
Atomization energy at 298.15 K (kcal/mol): -1851.3956510011
Atomization enthalpy at 298.15 K (kcal/mol): -1862.064559019
Atomization free energy at 298.15 K (kcal/mol): -1715.2230604561