Molecule SMILES: C#CC1COC2(CC2)C1
Rotational constants A, B, C (GHz): 4.21337, 1.01013, 0.91773
Dipole moment mu (Debye): 0.8598
Isotropic polarizability alpha (Bohr^3): 82.09
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0489
HOMO-LUMO gap (Hartree): 0.2843
Electronic spatial extent r2 (Bohr^2): 1308.9551
Zero-point vibrational energy (Hartree): 0.158836
Internal energy at 0 K (Hartree): -385.846348
Internal energy at 298.15 K (Hartree): -385.837864
Enthalpy at 298.15 K (Hartree): -385.83692
Free energy at 298.15 K (Hartree): -385.880147
Heat capacity at 298.15 K (cal/mol K): 32.811
Atomization energy at 0 K (kcal/mol): -1885.578576267
Atomization energy at 298.15 K (kcal/mol): -1897.1423121191
Atomization enthalpy at 298.15 K (kcal/mol): -1907.811220137
Atomization free energy at 298.15 K (kcal/mol): -1757.5328547811