Molecule SMILES: CC1OC1C(C#C)C#C
Rotational constants A, B, C (GHz): 2.15599, 1.3166, 0.90107
Dipole moment mu (Debye): 1.715
Isotropic polarizability alpha (Bohr^3): 79.95
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2939
Electronic spatial extent r2 (Bohr^2): 1297.5229
Zero-point vibrational energy (Hartree): 0.131613
Internal energy at 0 K (Hartree): -384.593934
Internal energy at 298.15 K (Hartree): -384.584122
Enthalpy at 298.15 K (Hartree): -384.583178
Free energy at 298.15 K (Hartree): -384.629226
Heat capacity at 298.15 K (cal/mol K): 35.435
Atomization energy at 0 K (kcal/mol): -1727.529139455
Atomization energy at 298.15 K (kcal/mol): -1736.482437867
Atomization enthalpy at 298.15 K (kcal/mol): -1745.965353875
Atomization free energy at 298.15 K (kcal/mol): -1613.791250678