Molecule SMILES: COC(CCC#C)C#C
Rotational constants A, B, C (GHz): 3.00014, 0.79313, 0.64966
Dipole moment mu (Debye): 1.4976
Isotropic polarizability alpha (Bohr^3): 84.92
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2893
Electronic spatial extent r2 (Bohr^2): 1700.3465
Zero-point vibrational energy (Hartree): 0.154868
Internal energy at 0 K (Hartree): -385.810223
Internal energy at 298.15 K (Hartree): -385.799574
Enthalpy at 298.15 K (Hartree): -385.798629
Free energy at 298.15 K (Hartree): -385.846505
Heat capacity at 298.15 K (cal/mol K): 37.838
Atomization energy at 0 K (kcal/mol): -1862.9098136421
Atomization energy at 298.15 K (kcal/mol): -1873.1149925091
Atomization enthalpy at 298.15 K (kcal/mol): -1883.783273018
Atomization free energy at 298.15 K (kcal/mol): -1736.4221970031