Molecule SMILES: COC1CC(C=C1)C#C
Rotational constants A, B, C (GHz): 5.10834, 0.87937, 0.80689
Dipole moment mu (Debye): 1.2391
Isotropic polarizability alpha (Bohr^3): 84.6
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2532
Electronic spatial extent r2 (Bohr^2): 1443.4096
Zero-point vibrational energy (Hartree): 0.158022
Internal energy at 0 K (Hartree): -385.853172
Internal energy at 298.15 K (Hartree): -385.844032
Enthalpy at 298.15 K (Hartree): -385.843088
Free energy at 298.15 K (Hartree): -385.887572
Heat capacity at 298.15 K (cal/mol K): 33.803
Atomization energy at 0 K (kcal/mol): -1889.860697683
Atomization energy at 298.15 K (kcal/mol): -1901.0127876311
Atomization enthalpy at 298.15 K (kcal/mol): -1911.681695649
Atomization free energy at 298.15 K (kcal/mol): -1762.1921091061