Molecule SMILES: CCC#CCOCC=O
Rotational constants A, B, C (GHz): 9.18662, 0.41648, 0.40275
Dipole moment mu (Debye): 3.3084
Isotropic polarizability alpha (Bohr^3): 83.8
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 2640.5729
Zero-point vibrational energy (Hartree): 0.154771
Internal energy at 0 K (Hartree): -422.993263
Internal energy at 298.15 K (Hartree): -422.982165
Enthalpy at 298.15 K (Hartree): -422.981221
Free energy at 298.15 K (Hartree): -423.032478
Heat capacity at 298.15 K (cal/mol K): 36.164
Atomization energy at 0 K (kcal/mol): -1841.0932082391
Atomization energy at 298.15 K (kcal/mol): -1851.0160080561
Atomization enthalpy at 298.15 K (kcal/mol): -1861.684916074
Atomization free energy at 298.15 K (kcal/mol): -1716.1900518251