Molecule SMILES: CC(=O)CC(O)C#C
Rotational constants A, B, C (GHz): 4.38522, 1.10374, 1.03357
Dipole moment mu (Debye): 3.5147
Isotropic polarizability alpha (Bohr^3): 67.8
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1161.3538
Zero-point vibrational energy (Hartree): 0.126365
Internal energy at 0 K (Hartree): -383.719782
Internal energy at 298.15 K (Hartree): -383.710373
Enthalpy at 298.15 K (Hartree): -383.709429
Free energy at 298.15 K (Hartree): -383.754631
Heat capacity at 298.15 K (cal/mol K): 32.905
Atomization energy at 0 K (kcal/mol): -1573.6720902721
Atomization energy at 298.15 K (kcal/mol): -1581.988467049
Atomization enthalpy at 298.15 K (kcal/mol): -1590.879014561
Atomization free energy at 298.15 K (kcal/mol): -1468.527309741