Molecule SMILES: CC(C)C(=O)C#CCO
Rotational constants A, B, C (GHz): 3.75818, 0.66081, 0.59485
Dipole moment mu (Debye): 2.7443
Isotropic polarizability alpha (Bohr^3): 83.42
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): -0.0517
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 1891.7638
Zero-point vibrational energy (Hartree): 0.15563
Internal energy at 0 K (Hartree): -423.012749
Internal energy at 298.15 K (Hartree): -423.001761
Enthalpy at 298.15 K (Hartree): -423.000817
Free energy at 298.15 K (Hartree): -423.050619
Heat capacity at 298.15 K (cal/mol K): 37.464
Atomization energy at 0 K (kcal/mol): -1853.3208486131
Atomization energy at 298.15 K (kcal/mol): -1863.31267442
Atomization enthalpy at 298.15 K (kcal/mol): -1873.981582438
Atomization free energy at 298.15 K (kcal/mol): -1727.573692594