Molecule SMILES: C#CC1COC(C1)C#C
Rotational constants A, B, C (GHz): 3.66936, 1.01386, 0.91532
Dipole moment mu (Debye): 1.2179
Isotropic polarizability alpha (Bohr^3): 80.3
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2906
Electronic spatial extent r2 (Bohr^2): 1289.2208
Zero-point vibrational energy (Hartree): 0.134454
Internal energy at 0 K (Hartree): -384.62152
Internal energy at 298.15 K (Hartree): -384.612646
Enthalpy at 298.15 K (Hartree): -384.611702
Free energy at 298.15 K (Hartree): -384.655873
Heat capacity at 298.15 K (cal/mol K): 32.801
Atomization energy at 0 K (kcal/mol): -1744.839602729
Atomization energy at 298.15 K (kcal/mol): -1754.381504583
Atomization enthalpy at 298.15 K (kcal/mol): -1763.864420591
Atomization free energy at 298.15 K (kcal/mol): -1630.512483001