Molecule SMILES: CC1C(C#C)C2OC12C
Rotational constants A, B, C (GHz): 3.13146, 1.29451, 1.09582
Dipole moment mu (Debye): 2.0937
Isotropic polarizability alpha (Bohr^3): 81.71
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0455
HOMO-LUMO gap (Hartree): 0.2901
Electronic spatial extent r2 (Bohr^2): 1170.9154
Zero-point vibrational energy (Hartree): 0.15631
Internal energy at 0 K (Hartree): -385.829166
Internal energy at 298.15 K (Hartree): -385.819895
Enthalpy at 298.15 K (Hartree): -385.818951
Free energy at 298.15 K (Hartree): -385.862749
Heat capacity at 298.15 K (cal/mol K): 35.077
Atomization energy at 0 K (kcal/mol): -1874.7967166291
Atomization energy at 298.15 K (kcal/mol): -1885.8666028981
Atomization enthalpy at 298.15 K (kcal/mol): -1896.535510916
Atomization free energy at 298.15 K (kcal/mol): -1746.6154531991