Molecule SMILES: C#CC1CC1C1CO1
Rotational constants A, B, C (GHz): 3.536, 1.67634, 1.31566
Dipole moment mu (Debye): 2.2205
Isotropic polarizability alpha (Bohr^3): 70.85
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0504
HOMO-LUMO gap (Hartree): 0.2908
Electronic spatial extent r2 (Bohr^2): 945.7081
Zero-point vibrational energy (Hartree): 0.129164
Internal energy at 0 K (Hartree): -346.529548
Internal energy at 298.15 K (Hartree): -346.521789
Enthalpy at 298.15 K (Hartree): -346.520844
Free energy at 298.15 K (Hartree): -346.561881
Heat capacity at 298.15 K (cal/mol K): 28.901
Atomization energy at 0 K (kcal/mol): -1590.974395929
Atomization energy at 298.15 K (kcal/mol): -1600.3267900651
Atomization enthalpy at 298.15 K (kcal/mol): -1609.216710068
Atomization free energy at 298.15 K (kcal/mol): -1484.5068264261