Molecule SMILES: CC#CC1(CO)CC1C
Rotational constants A, B, C (GHz): 1.70322, 1.29048, 0.82275
Dipole moment mu (Debye): 1.9318
Isotropic polarizability alpha (Bohr^3): 89.09
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.048
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 1490.0775
Zero-point vibrational energy (Hartree): 0.179805
Internal energy at 0 K (Hartree): -387.05781
Internal energy at 298.15 K (Hartree): -387.046871
Enthalpy at 298.15 K (Hartree): -387.045927
Free energy at 298.15 K (Hartree): -387.095115
Heat capacity at 298.15 K (cal/mol K): 38.58
Atomization energy at 0 K (kcal/mol): -2017.9302645111
Atomization energy at 298.15 K (kcal/mol): -2029.7305712561
Atomization enthalpy at 298.15 K (kcal/mol): -2041.585471284
Atomization free energy at 298.15 K (kcal/mol): -1878.7136278071