Molecule SMILES: CC1CC1C1OC1C#C
Rotational constants A, B, C (GHz): 3.39875, 0.97449, 0.83674
Dipole moment mu (Debye): 1.7719
Isotropic polarizability alpha (Bohr^3): 83.2
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 1414.223
Zero-point vibrational energy (Hartree): 0.156872
Internal energy at 0 K (Hartree): -385.820185
Internal energy at 298.15 K (Hartree): -385.810871
Enthalpy at 298.15 K (Hartree): -385.809927
Free energy at 298.15 K (Hartree): -385.85488
Heat capacity at 298.15 K (cal/mol K): 34.629
Atomization energy at 0 K (kcal/mol): -1869.1610583
Atomization energy at 298.15 K (kcal/mol): -1880.2039616821
Atomization enthalpy at 298.15 K (kcal/mol): -1890.8728697
Atomization free energy at 298.15 K (kcal/mol): -1741.677584878