Molecule SMILES: OC1COC1C#C
Rotational constants A, B, C (GHz): 4.03936, 2.53222, 1.78946
Dipole moment mu (Debye): 2.6365
Isotropic polarizability alpha (Bohr^3): 55.74
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2759
Electronic spatial extent r2 (Bohr^2): 697.8529
Zero-point vibrational energy (Hartree): 0.099905
Internal energy at 0 K (Hartree): -344.382663
Internal energy at 298.15 K (Hartree): -344.375474
Enthalpy at 298.15 K (Hartree): -344.374529
Free energy at 298.15 K (Hartree): -344.414103
Heat capacity at 298.15 K (cal/mol K): 25.302
Atomization energy at 0 K (kcal/mol): -1266.317554563
Atomization energy at 298.15 K (kcal/mol): -1273.360715579
Atomization enthalpy at 298.15 K (kcal/mol): -1280.472275076
Atomization free energy at 298.15 K (kcal/mol): -1181.531676028