Molecule SMILES: CCC(CO)C#CCO
Rotational constants A, B, C (GHz): 2.30083, 0.71579, 0.57465
Dipole moment mu (Debye): 1.1246
Isotropic polarizability alpha (Bohr^3): 84.56
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 1943.5585
Zero-point vibrational energy (Hartree): 0.179655
Internal energy at 0 K (Hartree): -424.189856
Internal energy at 298.15 K (Hartree): -424.17831
Enthalpy at 298.15 K (Hartree): -424.177366
Free energy at 298.15 K (Hartree): -424.228964
Heat capacity at 298.15 K (cal/mol K): 39.478
Atomization energy at 0 K (kcal/mol): -1964.1144651621
Atomization energy at 298.15 K (kcal/mol): -1975.533246435
Atomization enthalpy at 298.15 K (kcal/mol): -1987.388146463
Atomization free energy at 298.15 K (kcal/mol): -1825.773203513