Molecule SMILES: CC1(C#C)C(O)C1C#C
Rotational constants A, B, C (GHz): 2.76005, 1.1724, 1.07268
Dipole moment mu (Debye): 1.2036
Isotropic polarizability alpha (Bohr^3): 83.69
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 1196.4371
Zero-point vibrational energy (Hartree): 0.131458
Internal energy at 0 K (Hartree): -384.607298
Internal energy at 298.15 K (Hartree): -384.597365
Enthalpy at 298.15 K (Hartree): -384.596421
Free energy at 298.15 K (Hartree): -384.641592
Heat capacity at 298.15 K (cal/mol K): 36.846
Atomization energy at 0 K (kcal/mol): -1735.9151697311
Atomization energy at 298.15 K (kcal/mol): -1744.7925395541
Atomization enthalpy at 298.15 K (kcal/mol): -1754.275455562
Atomization free energy at 298.15 K (kcal/mol): -1621.5510269721