Molecule SMILES: COC1OCC=C1C#C
Rotational constants A, B, C (GHz): 2.19833, 1.52302, 0.96097
Dipole moment mu (Debye): 0.6421
Isotropic polarizability alpha (Bohr^3): 80.66
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1218.92
Zero-point vibrational energy (Hartree): 0.134143
Internal energy at 0 K (Hartree): -421.792553
Internal energy at 298.15 K (Hartree): -421.78363
Enthalpy at 298.15 K (Hartree): -421.782686
Free energy at 298.15 K (Hartree): -421.826531
Heat capacity at 298.15 K (cal/mol K): 32.305
Atomization energy at 0 K (kcal/mol): -1715.4884967631
Atomization energy at 298.15 K (kcal/mol): -1724.9990231671
Atomization enthalpy at 298.15 K (kcal/mol): -1734.481939175
Atomization free energy at 298.15 K (kcal/mol): -1600.670037488