Molecule SMILES: C#CCC#CCOC=O
Rotational constants A, B, C (GHz): 3.37799, 0.60612, 0.55008
Dipole moment mu (Debye): 3.9505
Isotropic polarizability alpha (Bohr^3): 76.47
HOMO energy (Hartree): -0.271
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.2689
Electronic spatial extent r2 (Bohr^2): 1930.2545
Zero-point vibrational energy (Hartree): 0.108883
Internal energy at 0 K (Hartree): -420.573223
Internal energy at 298.15 K (Hartree): -420.563304
Enthalpy at 298.15 K (Hartree): -420.562359
Free energy at 298.15 K (Hartree): -420.611277
Heat capacity at 298.15 K (cal/mol K): 33.046
Atomization energy at 0 K (kcal/mol): -1578.199567707
Atomization energy at 298.15 K (kcal/mol): -1585.307989659
Atomization enthalpy at 298.15 K (kcal/mol): -1593.604286148
Atomization free energy at 298.15 K (kcal/mol): -1479.309796888