Molecule SMILES: COC1(CCC=C1)C#C
Rotational constants A, B, C (GHz): 2.36543, 1.44912, 1.18882
Dipole moment mu (Debye): 0.9472
Isotropic polarizability alpha (Bohr^3): 83.72
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 1146.2929
Zero-point vibrational energy (Hartree): 0.157607
Internal energy at 0 K (Hartree): -385.853443
Internal energy at 298.15 K (Hartree): -385.84429
Enthalpy at 298.15 K (Hartree): -385.843346
Free energy at 298.15 K (Hartree): -385.887296
Heat capacity at 298.15 K (cal/mol K): 34.371
Atomization energy at 0 K (kcal/mol): -1890.0307526221
Atomization energy at 298.15 K (kcal/mol): -1901.1746849531
Atomization enthalpy at 298.15 K (kcal/mol): -1911.843592971
Atomization free energy at 298.15 K (kcal/mol): -1762.0189166221