Molecule SMILES: CC1CCOC(O1)C#C
Rotational constants A, B, C (GHz): 2.41462, 1.43698, 1.14831
Dipole moment mu (Debye): 1.9073
Isotropic polarizability alpha (Bohr^3): 76.59
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 1152.3957
Zero-point vibrational energy (Hartree): 0.158756
Internal energy at 0 K (Hartree): -422.996341
Internal energy at 298.15 K (Hartree): -422.987689
Enthalpy at 298.15 K (Hartree): -422.986745
Free energy at 298.15 K (Hartree): -423.029336
Heat capacity at 298.15 K (cal/mol K): 33.344
Atomization energy at 0 K (kcal/mol): -1843.024680941
Atomization energy at 298.15 K (kcal/mol): -1854.482367772
Atomization enthalpy at 298.15 K (kcal/mol): -1865.15127579
Atomization free energy at 298.15 K (kcal/mol): -1714.218418547