Molecule SMILES: CC(C)(C#C)C1CC1O
Rotational constants A, B, C (GHz): 2.09424, 1.50613, 1.15801
Dipole moment mu (Debye): 1.4255
Isotropic polarizability alpha (Bohr^3): 83.94
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0501
HOMO-LUMO gap (Hartree): 0.3037
Electronic spatial extent r2 (Bohr^2): 1182.1415
Zero-point vibrational energy (Hartree): 0.179712
Internal energy at 0 K (Hartree): -387.039652
Internal energy at 298.15 K (Hartree): -387.029689
Enthalpy at 298.15 K (Hartree): -387.028745
Free energy at 298.15 K (Hartree): -387.073598
Heat capacity at 298.15 K (cal/mol K): 38.797
Atomization energy at 0 K (kcal/mol): -2006.5359560891
Atomization energy at 298.15 K (kcal/mol): -2018.9487116181
Atomization enthalpy at 298.15 K (kcal/mol): -2030.803611646
Atomization free energy at 298.15 K (kcal/mol): -1865.2115166541