Molecule SMILES: CC1CCC(OC1)C#C
Rotational constants A, B, C (GHz): 4.36348, 0.95436, 0.82413
Dipole moment mu (Debye): 1.6544
Isotropic polarizability alpha (Bohr^3): 85.5
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0405
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 1428.4986
Zero-point vibrational energy (Hartree): 0.182286
Internal energy at 0 K (Hartree): -387.07069
Internal energy at 298.15 K (Hartree): -387.061635
Enthalpy at 298.15 K (Hartree): -387.060691
Free energy at 298.15 K (Hartree): -387.104098
Heat capacity at 298.15 K (cal/mol K): 35.122
Atomization energy at 0 K (kcal/mol): -2026.0125804311
Atomization energy at 298.15 K (kcal/mol): -2038.9951141321
Atomization enthalpy at 298.15 K (kcal/mol): -2050.85001416
Atomization free energy at 298.15 K (kcal/mol): -1884.3505411541