Molecule SMILES: CC1CC(CCO1)C#C
Rotational constants A, B, C (GHz): 2.43208, 1.31424, 1.08447
Dipole moment mu (Debye): 0.8426
Isotropic polarizability alpha (Bohr^3): 83.92
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0512
HOMO-LUMO gap (Hartree): 0.2925
Electronic spatial extent r2 (Bohr^2): 1228.123
Zero-point vibrational energy (Hartree): 0.182634
Internal energy at 0 K (Hartree): -387.075477
Internal energy at 298.15 K (Hartree): -387.066506
Enthalpy at 298.15 K (Hartree): -387.065562
Free energy at 298.15 K (Hartree): -387.108768
Heat capacity at 298.15 K (cal/mol K): 34.999
Atomization energy at 0 K (kcal/mol): -2029.016466014
Atomization energy at 298.15 K (kcal/mol): -2042.0517104711
Atomization enthalpy at 298.15 K (kcal/mol): -2053.906610499
Atomization free energy at 298.15 K (kcal/mol): -1887.2810081841