Molecule SMILES: CCC#CCCOC=O
Rotational constants A, B, C (GHz): 9.35534, 0.41708, 0.41461
Dipole moment mu (Debye): 4.3631
Isotropic polarizability alpha (Bohr^3): 83.81
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 2585.2596
Zero-point vibrational energy (Hartree): 0.156563
Internal energy at 0 K (Hartree): -423.028377
Internal energy at 298.15 K (Hartree): -423.017631
Enthalpy at 298.15 K (Hartree): -423.016686
Free energy at 298.15 K (Hartree): -423.068085
Heat capacity at 298.15 K (cal/mol K): 35.556
Atomization energy at 0 K (kcal/mol): -1863.127559265
Atomization energy at 298.15 K (kcal/mol): -1873.2712422501
Atomization enthalpy at 298.15 K (kcal/mol): -1883.939522759
Atomization free energy at 298.15 K (kcal/mol): -1738.5337647881