Molecule SMILES: CCC#CCC(=O)OC
Rotational constants A, B, C (GHz): 7.11887, 0.52995, 0.49989
Dipole moment mu (Debye): 1.4163
Isotropic polarizability alpha (Bohr^3): 82.25
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 2218.2478
Zero-point vibrational energy (Hartree): 0.156099
Internal energy at 0 K (Hartree): -423.038318
Internal energy at 298.15 K (Hartree): -423.027328
Enthalpy at 298.15 K (Hartree): -423.026384
Free energy at 298.15 K (Hartree): -423.077413
Heat capacity at 298.15 K (cal/mol K): 36.386
Atomization energy at 0 K (kcal/mol): -1869.3656262341
Atomization energy at 298.15 K (kcal/mol): -1879.3561970231
Atomization enthalpy at 298.15 K (kcal/mol): -1890.0251050411
Atomization free energy at 298.15 K (kcal/mol): -1744.3871687401