Molecule SMILES: COCC#CCCC#C
Rotational constants A, B, C (GHz): 8.91375, 0.42189, 0.41397
Dipole moment mu (Debye): 1.3334
Isotropic polarizability alpha (Bohr^3): 89.9
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 2597.3437
Zero-point vibrational energy (Hartree): 0.155422
Internal energy at 0 K (Hartree): -385.81398
Internal energy at 298.15 K (Hartree): -385.80301
Enthalpy at 298.15 K (Hartree): -385.802066
Free energy at 298.15 K (Hartree): -385.85269
Heat capacity at 298.15 K (cal/mol K): 37.047
Atomization energy at 0 K (kcal/mol): -1865.2673649551
Atomization energy at 298.15 K (kcal/mol): -1875.2711134331
Atomization enthalpy at 298.15 K (kcal/mol): -1885.940021451
Atomization free energy at 298.15 K (kcal/mol): -1740.303340168