Molecule SMILES: COC1(CCC1C)C#C
Rotational constants A, B, C (GHz): 1.9967, 1.39699, 1.26021
Dipole moment mu (Debye): 0.8219
Isotropic polarizability alpha (Bohr^3): 85.32
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0404
HOMO-LUMO gap (Hartree): 0.2911
Electronic spatial extent r2 (Bohr^2): 1200.6964
Zero-point vibrational energy (Hartree): 0.179607
Internal energy at 0 K (Hartree): -387.039215
Internal energy at 298.15 K (Hartree): -387.029134
Enthalpy at 298.15 K (Hartree): -387.02819
Free energy at 298.15 K (Hartree): -387.073778
Heat capacity at 298.15 K (cal/mol K): 37.581
Atomization energy at 0 K (kcal/mol): -2006.2617346561
Atomization energy at 298.15 K (kcal/mol): -2018.6004441231
Atomization enthalpy at 298.15 K (kcal/mol): -2030.455344151
Atomization free energy at 298.15 K (kcal/mol): -1865.324468274