Molecule SMILES: COC(C#C)C1COC1
Rotational constants A, B, C (GHz): 2.00455, 1.40526, 0.86596
Dipole moment mu (Debye): 0.883
Isotropic polarizability alpha (Bohr^3): 77.36
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.28
Electronic spatial extent r2 (Bohr^2): 1322.2827
Zero-point vibrational energy (Hartree): 0.156585
Internal energy at 0 K (Hartree): -422.944499
Internal energy at 298.15 K (Hartree): -422.934756
Enthalpy at 298.15 K (Hartree): -422.933812
Free energy at 298.15 K (Hartree): -422.979927
Heat capacity at 298.15 K (cal/mol K): 34.431
Atomization energy at 0 K (kcal/mol): -1810.4933593631
Atomization energy at 298.15 K (kcal/mol): -1821.2664338751
Atomization enthalpy at 298.15 K (kcal/mol): -1831.935341893
Atomization free energy at 298.15 K (kcal/mol): -1683.2138263661