Molecule SMILES: C#CCCC#CC1CO1
Rotational constants A, B, C (GHz): 9.22906, 0.47611, 0.4671
Dipole moment mu (Debye): 1.6931
Isotropic polarizability alpha (Bohr^3): 86.75
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 2258.395
Zero-point vibrational energy (Hartree): 0.133063
Internal energy at 0 K (Hartree): -384.601688
Internal energy at 298.15 K (Hartree): -384.591884
Enthalpy at 298.15 K (Hartree): -384.59094
Free energy at 298.15 K (Hartree): -384.639226
Heat capacity at 298.15 K (cal/mol K): 33.854
Atomization energy at 0 K (kcal/mol): -1732.3948442411
Atomization energy at 298.15 K (kcal/mol): -1741.3531627251
Atomization enthalpy at 298.15 K (kcal/mol): -1750.836078733
Atomization free energy at 298.15 K (kcal/mol): -1620.0663406781