Molecule SMILES: C#CCCOC(=O)C#C
Rotational constants A, B, C (GHz): 6.24358, 0.63713, 0.58231
Dipole moment mu (Debye): 1.9239
Isotropic polarizability alpha (Bohr^3): 76.03
HOMO energy (Hartree): -0.2731
LUMO energy (Hartree): -0.0455
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1784.9132
Zero-point vibrational energy (Hartree): 0.108685
Internal energy at 0 K (Hartree): -420.581696
Internal energy at 298.15 K (Hartree): -420.571988
Enthalpy at 298.15 K (Hartree): -420.571044
Free energy at 298.15 K (Hartree): -420.617752
Heat capacity at 298.15 K (cal/mol K): 33.47
Atomization energy at 0 K (kcal/mol): -1583.5164514641
Atomization energy at 298.15 K (kcal/mol): -1590.757277815
Atomization enthalpy at 298.15 K (kcal/mol): -1599.054201813
Atomization free energy at 298.15 K (kcal/mol): -1483.372917663