Molecule SMILES: COC1C(C)C1C#CC
Rotational constants A, B, C (GHz): 2.02488, 1.14673, 0.89288
Dipole moment mu (Debye): 0.8266
Isotropic polarizability alpha (Bohr^3): 89.39
HOMO energy (Hartree): -0.2161
LUMO energy (Hartree): 0.0549
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 1449.3529
Zero-point vibrational energy (Hartree): 0.179475
Internal energy at 0 K (Hartree): -387.046355
Internal energy at 298.15 K (Hartree): -387.035392
Enthalpy at 298.15 K (Hartree): -387.034448
Free energy at 298.15 K (Hartree): -387.083908
Heat capacity at 298.15 K (cal/mol K): 37.917
Atomization energy at 0 K (kcal/mol): -2010.7421489161
Atomization energy at 298.15 K (kcal/mol): -2022.5273954451
Atomization enthalpy at 298.15 K (kcal/mol): -2034.382295473
Atomization free energy at 298.15 K (kcal/mol): -1871.681134444