Molecule SMILES: CC1OC11CCC1C#C
Rotational constants A, B, C (GHz): 2.35465, 1.34848, 1.04939
Dipole moment mu (Debye): 1.7259
Isotropic polarizability alpha (Bohr^3): 81.98
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.043
HOMO-LUMO gap (Hartree): 0.2902
Electronic spatial extent r2 (Bohr^2): 1223.7675
Zero-point vibrational energy (Hartree): 0.156913
Internal energy at 0 K (Hartree): -385.834107
Internal energy at 298.15 K (Hartree): -385.824987
Enthalpy at 298.15 K (Hartree): -385.824043
Free energy at 298.15 K (Hartree): -385.867924
Heat capacity at 298.15 K (cal/mol K): 34.446
Atomization energy at 0 K (kcal/mol): -1877.8972385981
Atomization energy at 298.15 K (kcal/mol): -1889.061878726
Atomization enthalpy at 298.15 K (kcal/mol): -1899.730786744
Atomization free energy at 298.15 K (kcal/mol): -1749.862812274