Molecule SMILES: CC1OCC=CC1C#C
Rotational constants A, B, C (GHz): 2.24985, 1.61027, 1.14976
Dipole moment mu (Debye): 1.3339
Isotropic polarizability alpha (Bohr^3): 83.13
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 1132.8384
Zero-point vibrational energy (Hartree): 0.158539
Internal energy at 0 K (Hartree): -385.862811
Internal energy at 298.15 K (Hartree): -385.854074
Enthalpy at 298.15 K (Hartree): -385.85313
Free energy at 298.15 K (Hartree): -385.895939
Heat capacity at 298.15 K (cal/mol K): 33.601
Atomization energy at 0 K (kcal/mol): -1895.9092569341
Atomization energy at 298.15 K (kcal/mol): -1907.3142330091
Atomization enthalpy at 298.15 K (kcal/mol): -1917.983141027
Atomization free energy at 298.15 K (kcal/mol): -1767.442476909