Molecule SMILES: CC(C)(O)C(C=O)C#C
Rotational constants A, B, C (GHz): 1.78636, 1.54854, 1.03851
Dipole moment mu (Debye): 3.9239
Isotropic polarizability alpha (Bohr^3): 78.15
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1226.827
Zero-point vibrational energy (Hartree): 0.153592
Internal energy at 0 K (Hartree): -423.001826
Internal energy at 298.15 K (Hartree): -422.991078
Enthalpy at 298.15 K (Hartree): -422.990134
Free energy at 298.15 K (Hartree): -423.037406
Heat capacity at 298.15 K (cal/mol K): 39.029
Atomization energy at 0 K (kcal/mol): -1846.4665678061
Atomization energy at 298.15 K (kcal/mol): -1856.6089957731
Atomization enthalpy at 298.15 K (kcal/mol): -1867.277903791
Atomization free energy at 298.15 K (kcal/mol): -1719.282416177