Molecule SMILES: CCC#CC(=O)CCO
Rotational constants A, B, C (GHz): 3.38805, 0.58153, 0.50249
Dipole moment mu (Debye): 2.2686
Isotropic polarizability alpha (Bohr^3): 84.1
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0453
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 2171.5029
Zero-point vibrational energy (Hartree): 0.155757
Internal energy at 0 K (Hartree): -423.015863
Internal energy at 298.15 K (Hartree): -423.004796
Enthalpy at 298.15 K (Hartree): -423.003852
Free energy at 298.15 K (Hartree): -423.055097
Heat capacity at 298.15 K (cal/mol K): 37.009
Atomization energy at 0 K (kcal/mol): -1855.2749116391
Atomization energy at 298.15 K (kcal/mol): -1865.2171642351
Atomization enthalpy at 298.15 K (kcal/mol): -1875.886072253
Atomization free energy at 298.15 K (kcal/mol): -1730.383677896