Molecule SMILES: CC1OCC1(O)CC#C
Rotational constants A, B, C (GHz): 3.40569, 1.07241, 0.97837
Dipole moment mu (Debye): 1.933
Isotropic polarizability alpha (Bohr^3): 77.15
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 1270.5018
Zero-point vibrational energy (Hartree): 0.156055
Internal energy at 0 K (Hartree): -422.97633
Internal energy at 298.15 K (Hartree): -422.966615
Enthalpy at 298.15 K (Hartree): -422.965671
Free energy at 298.15 K (Hartree): -423.011071
Heat capacity at 298.15 K (cal/mol K): 35.947
Atomization energy at 0 K (kcal/mol): -1830.4675983421
Atomization energy at 298.15 K (kcal/mol): -1841.2582431061
Atomization enthalpy at 298.15 K (kcal/mol): -1851.927151124
Atomization free energy at 298.15 K (kcal/mol): -1702.7569666621