Molecule SMILES: COC(=O)C#CC1CC1
Rotational constants A, B, C (GHz): 6.01242, 0.60385, 0.57552
Dipole moment mu (Debye): 2.3504
Isotropic polarizability alpha (Bohr^3): 84.61
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1936.2864
Zero-point vibrational energy (Hartree): 0.134338
Internal energy at 0 K (Hartree): -421.81448
Internal energy at 298.15 K (Hartree): -421.804846
Enthalpy at 298.15 K (Hartree): -421.803902
Free energy at 298.15 K (Hartree): -421.850965
Heat capacity at 298.15 K (cal/mol K): 32.824
Atomization energy at 0 K (kcal/mol): -1729.2478866061
Atomization energy at 298.15 K (kcal/mol): -1738.312254111
Atomization enthalpy at 298.15 K (kcal/mol): -1747.795170119
Atomization free energy at 298.15 K (kcal/mol): -1616.002592394