Molecule SMILES: O=C1C=CCC1C#C
Rotational constants A, B, C (GHz): 3.32921, 1.94829, 1.32801
Dipole moment mu (Debye): 3.6369
Isotropic polarizability alpha (Bohr^3): 69.73
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0521
HOMO-LUMO gap (Hartree): 0.1867
Electronic spatial extent r2 (Bohr^2): 890.2489
Zero-point vibrational energy (Hartree): 0.106742
Internal energy at 0 K (Hartree): -345.402975
Internal energy at 298.15 K (Hartree): -345.39579
Enthalpy at 298.15 K (Hartree): -345.394846
Free energy at 298.15 K (Hartree): -345.434812
Heat capacity at 298.15 K (cal/mol K): 26.679
Atomization energy at 0 K (kcal/mol): -1511.8913191861
Atomization energy at 298.15 K (kcal/mol): -1519.826798
Atomization enthalpy at 298.15 K (kcal/mol): -1527.531353502
Atomization free energy at 298.15 K (kcal/mol): -1418.483466991