Molecule SMILES: C#CCC#CC1COC1
Rotational constants A, B, C (GHz): 6.39835, 0.55757, 0.55603
Dipole moment mu (Debye): 1.2295
Isotropic polarizability alpha (Bohr^3): 83.43
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 1968.2638
Zero-point vibrational energy (Hartree): 0.134009
Internal energy at 0 K (Hartree): -384.597287
Internal energy at 298.15 K (Hartree): -384.587844
Enthalpy at 298.15 K (Hartree): -384.5869
Free energy at 298.15 K (Hartree): -384.633793
Heat capacity at 298.15 K (cal/mol K): 32.799
Atomization energy at 0 K (kcal/mol): -1729.6331771321
Atomization energy at 298.15 K (kcal/mol): -1738.8180263651
Atomization enthalpy at 298.15 K (kcal/mol): -1748.300942373
Atomization free energy at 298.15 K (kcal/mol): -1616.6570842811