Molecule SMILES: CC1(CCOCO1)C#C
Rotational constants A, B, C (GHz): 2.35509, 1.46303, 1.34332
Dipole moment mu (Debye): 1.6988
Isotropic polarizability alpha (Bohr^3): 76.44
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.2931
Electronic spatial extent r2 (Bohr^2): 1082.484
Zero-point vibrational energy (Hartree): 0.158703
Internal energy at 0 K (Hartree): -422.996874
Internal energy at 298.15 K (Hartree): -422.988259
Enthalpy at 298.15 K (Hartree): -422.987315
Free energy at 298.15 K (Hartree): -423.029564
Heat capacity at 298.15 K (cal/mol K): 33.628
Atomization energy at 0 K (kcal/mol): -1843.3591432381
Atomization energy at 298.15 K (kcal/mol): -1854.8400479021
Atomization enthalpy at 298.15 K (kcal/mol): -1865.5089559201
Atomization free energy at 298.15 K (kcal/mol): -1714.361490599