Molecule SMILES: CC(O)C(=O)C#CCO
Rotational constants A, B, C (GHz): 3.86934, 0.66477, 0.5914
Dipole moment mu (Debye): 3.0011
Isotropic polarizability alpha (Bohr^3): 77.01
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): -0.0675
HOMO-LUMO gap (Hartree): 0.202
Electronic spatial extent r2 (Bohr^2): 1829.0069
Zero-point vibrational energy (Hartree): 0.132276
Internal energy at 0 K (Hartree): -458.94087
Internal energy at 298.15 K (Hartree): -458.930411
Enthalpy at 298.15 K (Hartree): -458.929467
Free energy at 298.15 K (Hartree): -458.977983
Heat capacity at 298.15 K (cal/mol K): 35.78
Atomization energy at 0 K (kcal/mol): -1671.8828963531
Atomization energy at 298.15 K (kcal/mol): -1680.428941424
Atomization enthalpy at 298.15 K (kcal/mol): -1689.911857432
Atomization free energy at 298.15 K (kcal/mol): -1558.775654121