Molecule SMILES: C1CC1C#CC1CO1
Rotational constants A, B, C (GHz): 7.09024, 0.80728, 0.80317
Dipole moment mu (Debye): 2.2213
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1441.1948
Zero-point vibrational energy (Hartree): 0.129785
Internal energy at 0 K (Hartree): -346.534819
Internal energy at 298.15 K (Hartree): -346.526805
Enthalpy at 298.15 K (Hartree): -346.525861
Free energy at 298.15 K (Hartree): -346.568875
Heat capacity at 298.15 K (cal/mol K): 28.361
Atomization energy at 0 K (kcal/mol): -1594.2819958681
Atomization energy at 298.15 K (kcal/mol): -1603.4743752091
Atomization enthalpy at 298.15 K (kcal/mol): -1612.364922721
Atomization free energy at 298.15 K (kcal/mol): -1488.895624372