Molecule SMILES: CC#CCC1OC1C#C
Rotational constants A, B, C (GHz): 4.71871, 0.67146, 0.62562
Dipole moment mu (Debye): 1.5898
Isotropic polarizability alpha (Bohr^3): 84.78
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1785.9634
Zero-point vibrational energy (Hartree): 0.132128
Internal energy at 0 K (Hartree): -384.607941
Internal energy at 298.15 K (Hartree): -384.597863
Enthalpy at 298.15 K (Hartree): -384.596919
Free energy at 298.15 K (Hartree): -384.645505
Heat capacity at 298.15 K (cal/mol K): 34.707
Atomization energy at 0 K (kcal/mol): -1736.318658018
Atomization energy at 298.15 K (kcal/mol): -1745.1050390361
Atomization enthalpy at 298.15 K (kcal/mol): -1754.587955044
Atomization free energy at 298.15 K (kcal/mol): -1624.0064696891