Molecule SMILES: CCC(=O)C#CCO
Rotational constants A, B, C (GHz): 6.98276, 0.72936, 0.66854
Dipole moment mu (Debye): 4.5913
Isotropic polarizability alpha (Bohr^3): 73.14
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): -0.0461
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1644.2851
Zero-point vibrational energy (Hartree): 0.126965
Internal energy at 0 K (Hartree): -383.720964
Internal energy at 298.15 K (Hartree): -383.71116
Enthalpy at 298.15 K (Hartree): -383.710215
Free energy at 298.15 K (Hartree): -383.757346
Heat capacity at 298.15 K (cal/mol K): 32.227
Atomization energy at 0 K (kcal/mol): -1574.41380591
Atomization energy at 298.15 K (kcal/mol): -1582.482316632
Atomization enthalpy at 298.15 K (kcal/mol): -1591.372236635
Atomization free energy at 298.15 K (kcal/mol): -1470.230996676