Molecule SMILES: CC#CC1OCC1C#C
Rotational constants A, B, C (GHz): 2.17396, 1.21075, 0.85023
Dipole moment mu (Debye): 1.4734
Isotropic polarizability alpha (Bohr^3): 82.53
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 1379.9451
Zero-point vibrational energy (Hartree): 0.133058
Internal energy at 0 K (Hartree): -384.605724
Internal energy at 298.15 K (Hartree): -384.595929
Enthalpy at 298.15 K (Hartree): -384.594985
Free energy at 298.15 K (Hartree): -384.642726
Heat capacity at 298.15 K (cal/mol K): 33.751
Atomization energy at 0 K (kcal/mol): -1734.9274705651
Atomization energy at 298.15 K (kcal/mol): -1743.8914366301
Atomization enthalpy at 298.15 K (kcal/mol): -1753.374352638
Atomization free energy at 298.15 K (kcal/mol): -1622.262622178