Molecule SMILES: C#CC1COC1C1CC1
Rotational constants A, B, C (GHz): 2.31237, 1.38395, 0.96093
Dipole moment mu (Debye): 1.2533
Isotropic polarizability alpha (Bohr^3): 81.51
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0407
HOMO-LUMO gap (Hartree): 0.2897
Electronic spatial extent r2 (Bohr^2): 1254.5783
Zero-point vibrational energy (Hartree): 0.158208
Internal energy at 0 K (Hartree): -385.82001
Internal energy at 298.15 K (Hartree): -385.81111
Enthalpy at 298.15 K (Hartree): -385.810166
Free energy at 298.15 K (Hartree): -385.854562
Heat capacity at 298.15 K (cal/mol K): 33.005
Atomization energy at 0 K (kcal/mol): -1869.0512442251
Atomization energy at 298.15 K (kcal/mol): -1880.353936333
Atomization enthalpy at 298.15 K (kcal/mol): -1891.022844351
Atomization free energy at 298.15 K (kcal/mol): -1741.478037016