Molecule SMILES: C#CC1CC2CC2O1
Rotational constants A, B, C (GHz): 3.83222, 1.73827, 1.70721
Dipole moment mu (Debye): 1.5157
Isotropic polarizability alpha (Bohr^3): 68.78
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0368
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 840.5238
Zero-point vibrational energy (Hartree): 0.130833
Internal energy at 0 K (Hartree): -346.551754
Internal energy at 298.15 K (Hartree): -346.544801
Enthalpy at 298.15 K (Hartree): -346.543857
Free energy at 298.15 K (Hartree): -346.58274
Heat capacity at 298.15 K (cal/mol K): 27.278
Atomization energy at 0 K (kcal/mol): -1604.9088607831
Atomization energy at 298.15 K (kcal/mol): -1614.7670271731
Atomization enthalpy at 298.15 K (kcal/mol): -1623.657574685
Atomization free energy at 298.15 K (kcal/mol): -1497.5960366571