Molecule SMILES: C(CO)C(=O)C#CCO
Rotational constants A, B, C (GHz): 5.14886, 0.51728, 0.47419
Dipole moment mu (Debye): 3.266
Isotropic polarizability alpha (Bohr^3): 77.25
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.0492
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 2211.0422
Zero-point vibrational energy (Hartree): 0.131959
Internal energy at 0 K (Hartree): -458.92894
Internal energy at 298.15 K (Hartree): -458.918049
Enthalpy at 298.15 K (Hartree): -458.917104
Free energy at 298.15 K (Hartree): -458.967475
Heat capacity at 298.15 K (cal/mol K): 35.782
Atomization energy at 0 K (kcal/mol): -1664.3967139831
Atomization energy at 298.15 K (kcal/mol): -1672.671675166
Atomization enthalpy at 298.15 K (kcal/mol): -1682.153963665
Atomization free energy at 298.15 K (kcal/mol): -1552.181789549