Molecule SMILES: COC1C(C#C)C1C#C
Rotational constants A, B, C (GHz): 1.91975, 1.50375, 1.15861
Dipole moment mu (Debye): 1.6067
Isotropic polarizability alpha (Bohr^3): 81.75
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 1163.5831
Zero-point vibrational energy (Hartree): 0.132068
Internal energy at 0 K (Hartree): -384.589212
Internal energy at 298.15 K (Hartree): -384.579578
Enthalpy at 298.15 K (Hartree): -384.578633
Free energy at 298.15 K (Hartree): -384.623638
Heat capacity at 298.15 K (cal/mol K): 35.187
Atomization energy at 0 K (kcal/mol): -1724.566041957
Atomization energy at 298.15 K (kcal/mol): -1733.6310369711
Atomization enthalpy at 298.15 K (kcal/mol): -1743.11332547
Atomization free energy at 298.15 K (kcal/mol): -1610.2847303861