Molecule SMILES: OC1C2C3OC2C13C#C
Rotational constants A, B, C (GHz): 2.2931, 1.90651, 1.22297
Dipole moment mu (Debye): 2.7051
Isotropic polarizability alpha (Bohr^3): 72.27
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 996.2503
Zero-point vibrational energy (Hartree): 0.110495
Internal energy at 0 K (Hartree): -420.486485
Internal energy at 298.15 K (Hartree): -420.478862
Enthalpy at 298.15 K (Hartree): -420.477918
Free energy at 298.15 K (Hartree): -420.51842
Heat capacity at 298.15 K (cal/mol K): 29.716
Atomization energy at 0 K (kcal/mol): -1523.7706920651
Atomization energy at 298.15 K (kcal/mol): -1532.3198746811
Atomization enthalpy at 298.15 K (kcal/mol): -1540.616798679
Atomization free energy at 298.15 K (kcal/mol): -1421.041193675