Molecule SMILES: CC#CC1OC1CC#C
Rotational constants A, B, C (GHz): 3.3377, 0.7674, 0.6633
Dipole moment mu (Debye): 2.4139
Isotropic polarizability alpha (Bohr^3): 84.95
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1689.869
Zero-point vibrational energy (Hartree): 0.132113
Internal energy at 0 K (Hartree): -384.60906
Internal energy at 298.15 K (Hartree): -384.599007
Enthalpy at 298.15 K (Hartree): -384.598063
Free energy at 298.15 K (Hartree): -384.645856
Heat capacity at 298.15 K (cal/mol K): 34.78
Atomization energy at 0 K (kcal/mol): -1737.020840589
Atomization energy at 298.15 K (kcal/mol): -1745.822909332
Atomization enthalpy at 298.15 K (kcal/mol): -1755.30582534
Atomization free energy at 298.15 K (kcal/mol): -1624.226725348