Molecule SMILES: CC#CC1COC11CC1
Rotational constants A, B, C (GHz): 2.98485, 0.99314, 0.82592
Dipole moment mu (Debye): 1.8755
Isotropic polarizability alpha (Bohr^3): 84.85
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0442
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1454.0474
Zero-point vibrational energy (Hartree): 0.157251
Internal energy at 0 K (Hartree): -385.830483
Internal energy at 298.15 K (Hartree): -385.820948
Enthalpy at 298.15 K (Hartree): -385.820004
Free energy at 298.15 K (Hartree): -385.867084
Heat capacity at 298.15 K (cal/mol K): 33.898
Atomization energy at 0 K (kcal/mol): -1875.6231459821
Atomization energy at 298.15 K (kcal/mol): -1886.5273698751
Atomization enthalpy at 298.15 K (kcal/mol): -1897.196277893
Atomization free energy at 298.15 K (kcal/mol): -1749.335704714